Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:04:04 UTC

Update Date

2021-09-26 23:05:50 UTC

HMDB ID

HMDB0252922

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

Description

2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-n-[1-[(2r)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6h-thieno[2,3-b]pyrrole-5-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113042D          

 28 31  0  0  0  0            999 V2000
    1.7178   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -4.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -3.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -4.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -1.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -1.3335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5569   -2.0009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0252922
     RDKit          3D
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-t...
 46 49  0  0  0  0  0  0  0  0999 V2000
    1.8727    0.1186   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.0124   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.4388    0.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -0.7256    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.9855   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -2.2323   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.5272   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -3.8032   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.7508   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.4466   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.1774   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    0.1881   -0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.2767   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.6791    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.7072    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.8300    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    3.8695   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.3850   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.4596   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.2887   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.2054    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.5778    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    0.7049    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    1.1207    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755    1.3747    1.2247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5099    1.3183   -0.9618 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.8732   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.6987   -1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -0.5539    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -0.8666    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.8188   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.8624    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -4.3294   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -4.8286   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -2.9573   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -0.6242   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.1879   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.1672   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    2.0552    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    0.7020    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    2.4588   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    3.2616    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    4.1790   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.1037    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    0.4915    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.8654   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 18  4  1  0
 28 20  1  0
 11  6  1  0
 27 22  2  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 23 45  1  0
 28 46  1  0
M  END


  Mrv1652309112113042D          

 28 31  0  0  0  0            999 V2000
    1.7178   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -4.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -3.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -4.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -1.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -1.3335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5569   -2.0009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252922

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)CN1C(=O)C(CC2=CC=CC=C12)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O4S/c20-16-7-11-6-13(22-18(11)28-16)17(26)21-14-5-10-3-1-2-4-15(10)23(19(14)27)8-12(25)9-24/h1-4,6-7,12,14,22,24-25H,5,8-9H2,(H,21,26)

> <INCHI_KEY>
UICNBXVDHCBKCE-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O4S

> <MOLECULAR_WEIGHT>
419.88

> <EXACT_MASS>
419.0706549

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29469776590313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[1-(2,3-dihydroxypropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.679870524

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.591647808727028

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.942023346982165

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8441248210912393

> <JCHEM_POLAR_SURFACE_AREA>
105.66

> <JCHEM_REFRACTIVITY>
103.77959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-[1-(2,3-dihydroxypropyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252922
     RDKit          3D
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-t...
 46 49  0  0  0  0  0  0  0  0999 V2000
    1.8727    0.1186   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.0124   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.4388    0.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -0.7256    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.9855   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -2.2323   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.5272   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -3.8032   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.7508   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.4466   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.1774   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    0.1881   -0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.2767   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.6791    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.7072    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.8300    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    3.8695   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.3850   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.4596   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.2887   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.2054    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.5778    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    0.7049    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    1.1207    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755    1.3747    1.2247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5099    1.3183   -0.9618 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.8732   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.6987   -1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -0.5539    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -0.8666    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.8188   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.8624    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -4.3294   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -4.8286   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -2.9573   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -0.6242   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.1879   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.1672   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    2.0552    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    0.7020    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    2.4588   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    3.2616    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    4.1790   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.1037    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    0.4915    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.8654   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 18  4  1  0
 28 20  1  0
 11  6  1  0
 27 22  2  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 23 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.207  -3.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.977  -5.069   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.207  -6.402   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.977  -7.736   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.667  -6.402   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.897  -5.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.643  -5.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.413  -3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.643  -2.401   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.897  -2.401   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.667  -3.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.897  -7.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.643  -7.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.413  -9.070   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.953  -9.070   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.413  -6.402   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.517  -5.069   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.287  -3.735   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.517  -2.401   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.827  -3.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.732  -4.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.196  -4.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.196  -2.965   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.732  -2.489   0.000  0.00  0.00           N+0
HETATM   25  S   UNK     0      11.661  -2.489   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      12.566  -3.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.661  -4.981   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      14.106  -3.735   0.000  0.00  0.00          Cl+0
CONECT    1    2   11                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6    1                                                  
CONECT   12    5   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0252922
HETATM    1  O1  UNL     1       1.873   0.119  -1.577  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.377  -0.012  -0.437  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.573  -0.439   0.638  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.169  -0.726   0.456  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.053  -1.986  -0.314  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.493  -2.232  -0.531  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.974  -3.527  -0.689  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.287  -3.803  -0.928  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.169  -2.751  -1.017  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.697  -1.447  -0.860  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.369  -1.177  -0.617  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.941   0.188  -0.435  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.873   1.277  -0.545  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.511   1.679   0.748  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.234   0.707   1.393  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.488   2.830   0.464  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.829   3.870  -0.197  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.563   0.385  -0.159  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.015   1.460  -0.433  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.810   0.289  -0.263  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.541   0.205   0.905  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.879   0.578   0.652  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.039   0.705   1.325  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.133   1.121   0.610  1.00  0.00           C  
HETATM   25 CL1  UNL     1       9.776   1.375   1.225  1.00  0.00          CL  
HETATM   26  S1  UNL     1       7.510   1.318  -0.962  1.00  0.00           S  
HETATM   27  C19 UNL     1       5.890   0.873  -0.682  1.00  0.00           C  
HETATM   28  N3  UNL     1       4.645   0.699  -1.230  1.00  0.00           N  
HETATM   29  H1  UNL     1       1.983  -0.554   1.585  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.322  -0.867   1.474  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.367  -1.819  -1.354  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.452  -2.862   0.158  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.260  -4.329  -0.614  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.662  -4.829  -1.052  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.219  -2.957  -1.209  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.381  -0.624  -0.938  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.590   1.188  -1.380  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.235   2.167  -0.843  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.747   2.055   1.461  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.151   0.702   0.979  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.338   2.459  -0.145  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.878   3.262   1.412  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.410   4.179  -0.915  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.103  -0.104   1.840  1.00  0.00           H  
HETATM   45  H17 UNL     1       7.153   0.492   2.419  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.417   0.865  -2.234  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   29
CONECT    4    5   18   30
CONECT    5    6   31   32
CONECT    6    7    7   11
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12
CONECT   12   13   18
CONECT   13   14   37   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41   42
CONECT   17   43
CONECT   18   19   19
CONECT   20   21   21   28
CONECT   21   22   44
CONECT   22   23   27   27
CONECT   23   24   24   45
CONECT   24   25   26
CONECT   26   27
CONECT   27   28
CONECT   28   46
END

HMDB0252922
     RDKit          3D
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-t...
 46 49  0  0  0  0  0  0  0  0999 V2000
    1.8727    0.1186   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.0124   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -0.4388    0.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -0.7256    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -1.9855   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -2.2323   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -3.5272   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -3.8032   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -2.7508   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.4466   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.1774   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    0.1881   -0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    1.2767   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    1.6791    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.7072    1.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.8300    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294    3.8695   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.3850   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.4596   -0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.2887   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    0.2054    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.5778    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    0.7049    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    1.1207    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755    1.3747    1.2247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5099    1.3183   -0.9618 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.8732   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.6987   -1.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -0.5539    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -0.8666    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.8188   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.8624    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -4.3294   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -4.8286   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -2.9573   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -0.6242   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.1879   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.1672   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    2.0552    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    0.7020    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    2.4588   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    3.2616    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    4.1790   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.1037    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    0.4915    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.8654   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 18  4  1  0
 28 20  1  0
 11  6  1  0
 27 22  2  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 23 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-N-(1-(2,3-dihydroxypropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6H-thieno(2,3-b)pyrrole-5-carboxamide	MeSH

Chemical Formula

C₁₉H₁₈ClN₃O₄S

Average Molecular Weight

419.88

Monoisotopic Molecular Weight

419.0706549

IUPAC Name

2-chloro-N-[1-(2,3-dihydroxypropyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

Traditional Name

2-chloro-N-[1-(2,3-dihydroxypropyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

CAS Registry Number

Not Available

SMILES

OCC(O)CN1C(=O)C(CC2=CC=CC=C12)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

InChI Identifier

InChI=1S/C19H18ClN3O4S/c20-16-7-11-6-13(22-18(11)28-16)17(26)21-14-5-10-3-1-2-4-15(10)23(19(14)27)8-12(25)9-24/h1-4,6-7,12,14,22,24-25H,5,8-9H2,(H,21,26)

InChI Key

UICNBXVDHCBKCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Thienopyrrole
2,3,5-trisubstituted thiophene
Aryl halide
Aryl chloride
Substituted pyrrole
Benzenoid
Thiophene
Tertiary carboxylic acid amide
Heteroaromatic compound
Azole
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
1,2-diol
Lactam
Organoheterocyclic compound
Azacycle
Organochloride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	1.68	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.78 m³·mol⁻¹	ChemAxon
Polarizability	42.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	227.233	30932474
DeepCCS	[M+Na]+	202.461	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide	OCC(O)CN1C(=O)C(CC2=CC=CC=C12)NC(=O)C1=CC2=C(N1)SC(Cl)=C2	5452.0	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide	OCC(O)CN1C(=O)C(CC2=CC=CC=C12)NC(=O)C1=CC2=C(N1)SC(Cl)=C2	3118.8	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide	OCC(O)CN1C(=O)C(CC2=CC=CC=C12)NC(=O)C1=CC2=C(N1)SC(Cl)=C2	4004.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #1	C[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C([NH]2)SC(Cl)=C3)[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	3565.7	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #1	C[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C([NH]2)SC(Cl)=C3)[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	3666.4	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #1	C[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C([NH]2)SC(Cl)=C3)[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	4322.2	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #2	C[Si](C)(C)OCC(CN1C(=O)C(NC(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	3617.8	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #2	C[Si](C)(C)OCC(CN1C(=O)C(NC(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	3615.4	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #2	C[Si](C)(C)OCC(CN1C(=O)C(NC(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	4377.0	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #3	C[Si](C)(C)OCC(O)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21	3567.7	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #3	C[Si](C)(C)OCC(O)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21	3638.5	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #3	C[Si](C)(C)OCC(O)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21	4313.8	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #4	C[Si](C)(C)OC(CO)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21	3572.5	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #4	C[Si](C)(C)OC(CO)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21	3628.7	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TMS,isomer #4	C[Si](C)(C)OC(CO)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21	4348.8	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,4TMS,isomer #1	C[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	3583.7	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,4TMS,isomer #1	C[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	3640.5	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,4TMS,isomer #1	C[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C)[Si](C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C	4017.6	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C([NH]2)SC(Cl)=C3)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4096.7	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C([NH]2)SC(Cl)=C3)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4299.0	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C([NH]2)SC(Cl)=C3)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4424.7	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(NC(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4145.4	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(NC(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4240.4	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(NC(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4460.3	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21	4091.2	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21	4241.4	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21	4392.4	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21	4082.1	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21	4234.3	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21	4403.1	Standard polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4235.5	Semi standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4424.3	Standard non polar	33892256
2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CN1C(=O)C(N(C(=O)C2=CC3=C(SC(Cl)=C3)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C21)O[Si](C)(C)C(C)(C)C	4209.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2309100000-7d65d06836583d3517fa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide 10V, Positive-QTOF	splash10-0229-0009700000-78e8c3bf07549fd4479b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide 20V, Positive-QTOF	splash10-0a59-0409100000-ca2e45dd061762c603bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide 40V, Positive-QTOF	splash10-01si-0901000000-6c6088a0f44e310d04ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide 10V, Negative-QTOF	splash10-00kf-0009800000-3dcabde929e7dd2b251b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide 20V, Negative-QTOF	splash10-0a4l-0209100000-b88fdb87401ad435ede0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide 40V, Negative-QTOF	splash10-0a5c-1903000000-f370ee0846f8807a3381	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9917554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11742850

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide (HMDB0252922)

MOL for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

3D MOL for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

3D SDF for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

3D-SDF for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

PDB for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

3D PDB for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

SMILES for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

INCHI for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

Structure for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

3D Structure for HMDB0252922 (2-Chloro-N-[1-[(2R)-2,3-dihydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra