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Molecule
Clopidogrel
CAS: 113665-84-2 · C16H16ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113665-84-2
- Molecular Formula
- C16H16ClNO2S
- Molecular Mass
- 321.83 g/mol
Identifiers
CAS Registry Number
113665-84-2
SMILES
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChI Key
GKTWGGQPFAXNFI-HNNXBMFYSA-N
InChI
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
Names and Synonyms
- Clopidogrel Common Name
- Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)- Synonym
- Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)- Synonym
- Clopidogrel Synonym
- (S)-(+)-Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyrid-5-yl)acetate Synonym
- (S)-Methyl α-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-yl)-α-(o-chlorophenyl)acetate Synonym
- SR 25990 Synonym
- (S)-Clopidogrel Synonym
- (+)-(S)-Clopidogrel Synonym
- Methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate Synonym
- R 130964 Synonym
- Thrombo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.83 g/mol | CAS Common Chemistry |
| 321.829 g/mol | RDKit | |
| 323.712 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(C=1C=CC=CC1Cl)N2CC=3C=CSC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GKTWGGQPFAXNFI-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | Clopidogrel | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 3.6739000000000024 | RDKit |
| 3.6739 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 84.64200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 321.059027432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 321.83 g/mol. Edit any field — others recompute live.
