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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

HMDB0013922

Secondary Accession Numbers

HMDB13922

Metabolite Identification

Common Name

2-Chloroticlopidine

Description

2-Chloroticlopidine 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 2-Chloroticlopidine.

Structure

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

HMDB0013922
     RDKit          3D
2-Chloroticlopidine
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1430    2.5203    1.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    1.2096    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.1550   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.0518   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.9149    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.2686    1.5695 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -2.1409    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.7528   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -0.5857   -0.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.5868   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.5225    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.5587   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -0.5853    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.5599    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    1.6755    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    1.6639    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    3.0769    0.9090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.3383   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.9889   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.6909    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.7618   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -1.6164    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.6295   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.9788    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.4137   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.4457   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -1.4682   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    0.5806    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    2.5739    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4834   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.2838   -2.0769 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  1  0
  6  2  1  0
 16 11  1  0
 18  4  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 18 31  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 Cl  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  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
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013922

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2

> <INCHI_KEY>
INYHLAYOOFHUNE-UHFFFAOYSA-N

> <FORMULA>
C14H13Cl2NS

> <MOLECULAR_WEIGHT>
298.231

> <EXACT_MASS>
297.014575525

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.395717631182055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.965970903999999

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.382370768196957

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.29270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013922
     RDKit          3D
2-Chloroticlopidine
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1430    2.5203    1.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    1.2096    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.1550   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.0518   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.9149    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.2686    1.5695 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -2.1409    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.7528   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -0.5857   -0.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.5868   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.5225    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.5587   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -0.5853    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.5599    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    1.6755    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    1.6639    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    3.0769    0.9090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.3383   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.9889   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.6909    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.7618   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -1.6164    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.6295   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.9788    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.4137   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.4457   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -1.4682   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    0.5806    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    2.5739    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4834   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.2838   -2.0769 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  1  0
  6  2  1  0
 16 11  1  0
 18  4  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 18 31  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 Cl   UNK     0      22.222  -7.905   0.000  0.00  0.00          Cl+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   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    HMDB0013922
HETATM    1 CL1  UNL     1       5.143   2.520   1.284  1.00  0.00          CL  
HETATM    2  C1  UNL     1       4.054   1.210   0.793  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.275   1.155  -0.331  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.519   0.052  -0.504  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.598  -0.915   0.460  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.712  -0.269   1.570  1.00  0.00           S  
HETATM    7  C5  UNL     1       1.761  -2.141   0.265  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.327  -1.753  -0.111  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.292  -0.586  -0.924  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.260   0.587  -0.343  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.685   0.523   0.026  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.491  -0.559  -0.183  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.845  -0.585   0.168  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.346   0.560   0.751  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.558   1.676   0.977  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.229   1.664   0.618  1.00  0.00           C  
HETATM   17 CL2  UNL     1      -1.246   3.077   0.909  1.00  0.00          CL  
HETATM   18  C14 UNL     1       1.546  -0.338  -1.617  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.264   1.989  -1.076  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.754  -2.691   1.216  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.167  -2.762  -0.538  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.249  -1.616   0.827  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.072  -2.630  -0.666  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.337   0.979   0.518  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.185   1.414  -1.112  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.107  -1.446  -0.642  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.430  -1.468  -0.021  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.381   0.581   1.036  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.980   2.574   1.442  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.436   0.483  -2.314  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.881  -1.284  -2.077  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    6
CONECT    3    4   19
CONECT    4    5    5   18
CONECT    5    6    7
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   18
CONECT   10   11   24   25
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17
CONECT   18   30   31
END

HMDB0013922
     RDKit          3D
2-Chloroticlopidine
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1430    2.5203    1.2842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    1.2096    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.1550   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.0518   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.9149    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.2686    1.5695 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -2.1409    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.7528   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -0.5857   -0.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.5868   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.5225    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.5587   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -0.5853    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.5599    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    1.6755    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    1.6639    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    3.0769    0.9090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.3383   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.9889   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.6909    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.7618   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -1.6164    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.6295   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.9788    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.4137   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.4457   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -1.4682   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    0.5806    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    2.5739    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.4834   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -1.2838   -2.0769 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  1  0
  6  2  1  0
 16 11  1  0
 18  4  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
 18 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃Cl₂NS

Average Molecular Weight

298.231

Monoisotopic Molecular Weight

297.014575525

IUPAC Name

2-chloro-5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

Traditional Name

2-chloro-5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine

CAS Registry Number

Not Available

SMILES

ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1

InChI Identifier

InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2

InChI Key

INYHLAYOOFHUNE-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
Benzylamine
Phenylmethylamine
2,3,5-trisubstituted thiophene
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Thiophene
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0013922)
Kidney (HMDB: HMDB0013922)

Biofluid or Excreta

Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013922)

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	0.0074 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.29 m³·mol⁻¹	ChemAxon
Polarizability	30.4 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]+	162.207	30932474
DeepCCS	[M-H]-	159.849	30932474
DeepCCS	[M-2H]-	193.528	30932474
DeepCCS	[M+Na]+	168.58	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.5	32859911
AllCCS	[M+NH4]+	165.1	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	161.7	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloroticlopidine	ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1	3102.0	Standard polar	33892256
2-Chloroticlopidine	ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1	2232.6	Standard non polar	33892256
2-Chloroticlopidine	ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1	2266.1	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-Chloroticlopidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0930000000-f0a877636aeb9f253127	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloroticlopidine 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-Chloroticlopidine 10V, Positive-QTOF	splash10-0002-0190000000-6048c9d9bb5fffe75c7d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 20V, Positive-QTOF	splash10-000t-0950000000-dca99f7717c0ab615e38	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 40V, Positive-QTOF	splash10-0006-1910000000-782831ffc79a2c0b488a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 10V, Negative-QTOF	splash10-0002-0090000000-beba629b2f464cd9625a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 20V, Negative-QTOF	splash10-0002-0190000000-dcf5f8a8e0287cc66ee5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 40V, Negative-QTOF	splash10-07ji-5490000000-a9fc0619032832d94d5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 10V, Positive-QTOF	splash10-0002-0090000000-96023cd711a924e6225d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 20V, Positive-QTOF	splash10-004j-0960000000-d274a1ba098f85a59ca6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 40V, Positive-QTOF	splash10-004i-1920000000-56e94e430226de690ce3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 10V, Negative-QTOF	splash10-0002-2090000000-90d3df4940578ef2cc4b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 20V, Negative-QTOF	splash10-001j-9080000000-3e33c6589cba75694a93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloroticlopidine 40V, Negative-QTOF	splash10-001i-9360000000-af66d998de5fa3e13e3c	2021-09-25	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

30776725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12570090

PDB ID

Not Available

ChEBI ID

169632

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-Chloroticlopidine (HMDB0013922)

MOL for HMDB0013922 (2-Chloroticlopidine)

3D MOL for HMDB0013922 (2-Chloroticlopidine)

3D SDF for HMDB0013922 (2-Chloroticlopidine)

3D-SDF for HMDB0013922 (2-Chloroticlopidine)

PDB for HMDB0013922 (2-Chloroticlopidine)

3D PDB for HMDB0013922 (2-Chloroticlopidine)

SMILES for HMDB0013922 (2-Chloroticlopidine)

INCHI for HMDB0013922 (2-Chloroticlopidine)

Structure for HMDB0013922 (2-Chloroticlopidine)

3D Structure for HMDB0013922 (2-Chloroticlopidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra