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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

2020-02-26 21:39:14 UTC

HMDB ID

HMDB0013924

Secondary Accession Numbers

HMDB13924

Metabolite Identification

Common Name

Thienodihydropyridinium

Description

Thienodihydropyridinium belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on Thienodihydropyridinium.

Structure

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

HMDB0013924
     RDKit          3D
Thienodihydropyridinium
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.7612   -1.4155   -2.0215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.6799   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -0.3976    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.1794    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.4658    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.1757    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.3979   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.6832   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.3960   -0.7930 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0682    0.5800   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.9222   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.9097   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    1.9977   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    0.7251    0.1882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    0.1017    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -0.9954    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.3393    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.6204    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    0.4069    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.9185    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.4605    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.1531   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -1.7782   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.1711   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    2.6535   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    2.7324   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.8873    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -0.7205    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -1.6084    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -2.3275   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7  2  1  0
 17  9  1  0
 15 11  2  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
M  CHG  1   9   1
M  END


  Mrv0541 06191310312D          

 17 19  0  0  0  0            999 V2000
    6.6574   -2.5850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -4.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.8225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8010   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4920   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -4.6475    0.0000 C   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  2  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  8  2  0  0  0  0
  7 11  1  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
 11 12  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
M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0013924

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

> <INCHI_KEY>
RLTCLQFOWWSHJX-UHFFFAOYSA-N

> <FORMULA>
C14H13ClNS

> <MOLECULAR_WEIGHT>
262.778

> <EXACT_MASS>
262.045722818

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.48875510689821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6869071708615874

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.36712221213264

> <JCHEM_POLAR_SURFACE_AREA>
3.01

> <JCHEM_REFRACTIVITY>
85.43470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013924
     RDKit          3D
Thienodihydropyridinium
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.7612   -1.4155   -2.0215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.6799   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -0.3976    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.1794    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.4658    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.1757    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.3979   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.6832   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.3960   -0.7930 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0682    0.5800   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.9222   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.9097   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    1.9977   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    0.7251    0.1882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    0.1017    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -0.9954    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.3393    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.6204    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    0.4069    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.9185    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.4605    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.1531   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -1.7782   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.1711   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    2.6535   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    2.7324   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.8873    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -0.7205    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -1.6084    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -2.3275   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7  2  1  0
 17  9  1  0
 15 11  2  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
M  CHG  1   9   1
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      12.427  -4.825   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      20.553  -9.145   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0      16.428  -7.135   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0      16.428  -8.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.762  -6.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.762  -9.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.096  -7.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.096  -8.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.095  -6.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.761  -7.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.553  -6.666   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.452  -7.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.427  -6.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.761  -8.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.094  -7.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.427  -9.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.094  -8.675   0.000  0.00  0.00           C+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    8   11                                                  
CONECT    8    2    6    7                                                  
CONECT    9    3   10                                                       
CONECT   10    9   13   14                                                  
CONECT   11    7   12                                                       
CONECT   12    2   11                                                       
CONECT   13    1   10   15                                                  
CONECT   14   10   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0013924
HETATM    1 CL1  UNL     1       3.761  -1.416  -2.021  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.260  -0.680  -0.506  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.280  -0.398   0.397  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.990   0.179   1.616  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.684   0.466   1.912  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.667   0.176   0.992  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.942  -0.398  -0.222  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.927  -0.683  -1.205  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.454  -0.396  -0.793  1.00  0.00           N1+
HETATM   10  C8  UNL     1      -1.068   0.580  -1.292  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.460   0.922  -0.908  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.235   1.910  -1.413  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.512   1.998  -0.936  1.00  0.00           C  
HETATM   14  S1  UNL     1      -4.605   0.725   0.188  1.00  0.00           S  
HETATM   15  C12 UNL     1      -3.001   0.102   0.027  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.280  -0.995   0.713  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.992  -1.339   0.140  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.321  -0.620   0.172  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.766   0.407   2.332  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.467   0.918   2.871  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.683   0.461   1.331  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.082  -0.153  -2.164  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.997  -1.778  -1.471  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.527   1.171  -2.027  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.915   2.653  -2.185  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.286   2.732  -1.227  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.958  -1.887   0.655  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.184  -0.720   1.803  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.253  -1.608   0.943  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.094  -2.328  -0.441  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   10   17
CONECT   10   11   24
CONECT   11   12   15   15
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15
CONECT   15   16
CONECT   16   17   27   28
CONECT   17   29   30
END

HMDB0013924
     RDKit          3D
Thienodihydropyridinium
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.7612   -1.4155   -2.0215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.6799   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -0.3976    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    0.1794    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.4658    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.1757    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.3979   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.6832   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.3960   -0.7930 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0682    0.5800   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.9222   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.9097   -1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    1.9977   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    0.7251    0.1882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    0.1017    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -0.9954    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -1.3393    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -0.6204    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    0.4069    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.9185    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.4605    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -0.1531   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -1.7782   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.1711   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    2.6535   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    2.7324   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -1.8873    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -0.7205    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -1.6084    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -2.3275   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7  2  1  0
 17  9  1  0
 15 11  2  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
M  CHG  1   9   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃ClNS

Average Molecular Weight

262.778

Monoisotopic Molecular Weight

262.045722818

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2

InChI Identifier

InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

InChI Key

RLTCLQFOWWSHJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyridines

Sub Class

Not Available

Direct Parent

Thienopyridines

Alternative Parents

Substituents

Thienopyridine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Thiophene
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Organic cation
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: 21059682)

Organ

Liver (HMDB: HMDB0013924)
Kidney (HMDB: HMDB0013924)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013924)

Source

Endogenous

Endogenous (HMDB: HMDB0013924)

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	0.00089 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.69	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.43 m³·mol⁻¹	ChemAxon
Polarizability	27.49 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]+	159.375	30932474
DeepCCS	[M-H]-	156.979	30932474
DeepCCS	[M-2H]-	189.954	30932474
DeepCCS	[M+Na]+	165.382	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	160.0	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	161.3	32859911
AllCCS	[M+Na-2H]-	161.2	32859911
AllCCS	[M+HCOO]-	161.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.17 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3966 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2166.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	593.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	370.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	705.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	659.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1561.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	588.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1505.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	470.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thienodihydropyridinium	ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2	3079.0	Standard polar	33892256
Thienodihydropyridinium	ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2	2132.3	Standard non polar	33892256
Thienodihydropyridinium	ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2	2238.3	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 - Thienodihydropyridinium GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-3940000000-b10cb2e76fa49121e6c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thienodihydropyridinium 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 - Thienodihydropyridinium 10V, Positive-QTOF	splash10-03di-0090000000-5c581ccefc9ee21279c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 20V, Positive-QTOF	splash10-03di-0090000000-9919fd60ed63ad366baa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 40V, Positive-QTOF	splash10-0079-9400000000-12ecdcf7ed3f2cd51756	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 10V, Negative-QTOF	splash10-03di-0090000000-b6562ad3fdbe504c02c6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 20V, Negative-QTOF	splash10-03di-2090000000-a5f74fe40971546376f8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 40V, Negative-QTOF	splash10-0a4j-9100000000-06835534ea23e6f57efd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 10V, Positive-QTOF	splash10-03di-0090000000-98c453334f3e3cc5657b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 20V, Positive-QTOF	splash10-03di-0590000000-1acb2bd5b7cd90df2e46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thienodihydropyridinium 40V, Positive-QTOF	splash10-004i-1940000000-c126493b0df7b2847c40	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

30776726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71314787

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 Thienodihydropyridinium (HMDB0013924)

MOL for HMDB0013924 (Thienodihydropyridinium)

3D MOL for HMDB0013924 (Thienodihydropyridinium)

3D SDF for HMDB0013924 (Thienodihydropyridinium)

3D-SDF for HMDB0013924 (Thienodihydropyridinium)

PDB for HMDB0013924 (Thienodihydropyridinium)

3D PDB for HMDB0013924 (Thienodihydropyridinium)

SMILES for HMDB0013924 (Thienodihydropyridinium)

INCHI for HMDB0013924 (Thienodihydropyridinium)

Structure for HMDB0013924 (Thienodihydropyridinium)

3D Structure for HMDB0013924 (Thienodihydropyridinium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra