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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:28 UTC

Update Date

2021-09-14 14:58:19 UTC

HMDB ID

HMDB0013923

Secondary Accession Numbers

HMDB13923

Metabolite Identification

Common Name

2-Oxoticlopidine

Description

2-Oxoticlopidine belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on 2-Oxoticlopidine.

Structure

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

HMDB0013923
     RDKit          3D
2-Oxoticlopidine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.9574   -3.0951    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -2.0852   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -1.8105   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -0.6888   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.0498   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.3753   -0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.3244   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.1943   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    1.1104    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.8334    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.3808    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.3657   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.0711   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.2991   -1.1521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.5227    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    1.4328    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.0123    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.4434    0.7180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -2.4579   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.8788   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.7340   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.5564   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.0024   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    2.1215    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.6018    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -0.6509    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -2.3511   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.4615   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.6217    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    2.0544    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    1.8573   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.4780    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 17  4  1  0
 13  8  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
M  END


  Mrv0541 06191310312D          

 18 20  0  0  0  0            999 V2000
    6.2449   -2.5850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5980   -4.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -3.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0795   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9045   -4.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013923

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2

> <INCHI_KEY>
DJZQIXWGIZIETJ-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNOS

> <MOLECULAR_WEIGHT>
279.785

> <EXACT_MASS>
279.048462472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.677326939339167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.8027258195951377

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.375662956302664

> <JCHEM_PKA_STRONGEST_BASIC>
6.590883404048626

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
77.40900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013923
     RDKit          3D
2-Oxoticlopidine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.9574   -3.0951    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -2.0852   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -1.8105   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -0.6888   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.0498   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.3753   -0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.3244   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.1943   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    1.1104    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.8334    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.3808    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.3657   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.0711   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.2991   -1.1521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.5227    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    1.4328    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.0123    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.4434    0.7180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -2.4579   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.8788   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.7340   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.5564   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.0024   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    2.1215    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.6018    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -0.6509    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -2.3511   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.4615   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.6217    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    2.0544    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    1.8573   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.4780    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 17  4  1  0
 13  8  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1 Cl   UNK     0      11.657  -4.825   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      19.783  -9.145   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0      15.658  -7.135   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.658  -8.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.992  -6.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.992  -9.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.326  -7.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.326  -8.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.325  -6.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.991  -7.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.783  -6.666   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.682  -7.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.657  -6.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.991  -8.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.324  -7.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.657  -9.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.324  -8.675   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.222  -7.905   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    8   12                                                       
CONECT    3    4    5    9                                                  
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11    8                                                  
CONECT    8    2    6    7                                                  
CONECT    9    3   10                                                       
CONECT   10    9   13   14                                                  
CONECT   11    7   12                                                       
CONECT   12    2   11   18                                                  
CONECT   13    1   10   15                                                  
CONECT   14   10   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0013923
HETATM    1  O1  UNL     1      -4.957  -3.095   0.171  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.334  -2.085  -0.051  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.202  -1.811  -0.939  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.531  -0.689  -0.687  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.381  -0.050  -1.335  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.457   0.375  -0.223  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.790   0.324  -0.827  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.115   0.194  -0.256  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.946   1.110   0.302  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.257   0.833   0.567  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.835  -0.381   0.303  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.008  -1.366  -0.275  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.716  -1.071  -0.528  1.00  0.00           C  
HETATM   14 CL1  UNL     1       1.596  -2.299  -1.152  1.00  0.00          CL  
HETATM   15  C12 UNL     1      -0.997   1.523   0.371  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.551   1.433   0.459  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.897   0.012   0.602  1.00  0.00           C  
HETATM   18  S1  UNL     1      -4.617  -0.443   0.718  1.00  0.00           S  
HETATM   19  H1  UNL     1      -2.865  -2.458  -1.736  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.570   0.879  -1.863  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.769  -0.734  -1.984  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.879   1.556  -1.127  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.769   0.002  -1.931  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.574   2.122   0.531  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.936   1.602   0.973  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.860  -0.651   0.497  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.390  -2.351  -0.488  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.728   2.461  -0.140  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.698   1.622   1.467  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.871   2.054   1.303  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.945   1.857  -0.502  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.301  -0.478   1.435  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   17
CONECT    5    6   20   21
CONECT    6    7   15
CONECT    7    8   22   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   15   16   28   29
CONECT   16   17   30   31
CONECT   17   18   32
END

HMDB0013923
     RDKit          3D
2-Oxoticlopidine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.9574   -3.0951    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -2.0852   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -1.8105   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306   -0.6888   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.0498   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.3753   -0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.3244   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.1943   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    1.1104    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.8334    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.3808    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -1.3657   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.0711   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -2.2991   -1.1521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.5227    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    1.4328    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.0123    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.4434    0.7180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -2.4579   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.8788   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.7340   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    1.5564   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.0024   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    2.1215    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    1.6018    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -0.6509    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -2.3511   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.4615   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    1.6217    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    2.0544    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451    1.8573   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.4780    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 17  4  1  0
 13  8  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-Chlorobenzyl)-5,6,7,7a-tetrahydro-4H-thieno(3,2-C)pyridine-2-one HCL	HMDB

Chemical Formula

C₁₄H₁₄ClNOS

Average Molecular Weight

279.785

Monoisotopic Molecular Weight

279.048462472

IUPAC Name

5-[(2-chlorophenyl)methyl]-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one

Traditional Name

5-[(2-chlorophenyl)methyl]-4H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1

InChI Identifier

InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2

InChI Key

DJZQIXWGIZIETJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Thienopyridine
Phenylmethylamine
Benzylamine
Halobenzene
Chlorobenzene
Aralkylamine
Benzenoid
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Carbothioic s-lactone
2,5-dihydrothiophene
Tertiary aliphatic amine
Thiocarboxylic acid ester
Tertiary amine
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0013923)
Kidney (HMDB: HMDB0013923)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013923)

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
Water Solubility	0.065 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.8	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	6.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.41 m³·mol⁻¹	ChemAxon
Polarizability	28.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.316	30932474
DeepCCS	[M-H]-	156.958	30932474
DeepCCS	[M-2H]-	190.434	30932474
DeepCCS	[M+Na]+	165.522	30932474
AllCCS	[M+H]+	160.9	32859911
AllCCS	[M+H-H2O]+	157.4	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.0	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	162.9	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Oxoticlopidine	ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1	3368.9	Standard polar	33892256
2-Oxoticlopidine	ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1	2439.0	Standard non polar	33892256
2-Oxoticlopidine	ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1	2428.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxoticlopidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1940000000-9055d472006b812877b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxoticlopidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-Oxoticlopidine 10V, Positive-QTOF	splash10-001i-0190000000-f05bba345c093f07ddae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 20V, Positive-QTOF	splash10-01q9-0970000000-3273ea39b20cb84a9462	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 40V, Positive-QTOF	splash10-00ba-4940000000-28c09009051d4ee9c471	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 10V, Negative-QTOF	splash10-004i-0090000000-8966a689df424f1fc1f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 20V, Negative-QTOF	splash10-02di-0090000000-0d4b54a71b46c356dcd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 40V, Negative-QTOF	splash10-03ea-9470000000-1fe8797af2e5657f6c10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 10V, Positive-QTOF	splash10-001i-0090000000-9aa2649573cbebfa7fcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 20V, Positive-QTOF	splash10-001i-0490000000-b5c8f013edd6d69d223d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 40V, Positive-QTOF	splash10-004i-1960000000-8ca003eeef02acda4ea2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 10V, Negative-QTOF	splash10-003r-9080000000-eb845667c60e9f0cd518	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 20V, Negative-QTOF	splash10-001i-9040000000-45760bf1215ee8c0d720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoticlopidine 40V, Negative-QTOF	splash10-001i-9000000000-9b7971683c46cdc69da8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

118335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134227

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

Not Available

Showing metabocard for 2-Oxoticlopidine (HMDB0013923)

MOL for HMDB0013923 (2-Oxoticlopidine)

3D MOL for HMDB0013923 (2-Oxoticlopidine)

3D SDF for HMDB0013923 (2-Oxoticlopidine)

3D-SDF for HMDB0013923 (2-Oxoticlopidine)

PDB for HMDB0013923 (2-Oxoticlopidine)

3D PDB for HMDB0013923 (2-Oxoticlopidine)

SMILES for HMDB0013923 (2-Oxoticlopidine)

INCHI for HMDB0013923 (2-Oxoticlopidine)

Structure for HMDB0013923 (2-Oxoticlopidine)

3D Structure for HMDB0013923 (2-Oxoticlopidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra