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Molecule
Thieno[3,2-C]Pyridine-5(4H)-Acetic Acid, Α-(2-Chlorophenyl)-6,7-Dihydro-, Methyl Ester, (Αs)-, (1R,4S)-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonate (1:1)
CAS: 120202-68-8 · C26H32ClNO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120202-68-8
- Molecular Formula
- C26H32ClNO6S2
- Molecular Mass
- 554.13 g/mol
Identifiers
CAS Registry Number
120202-68-8
SMILES
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChI Key
XEENARPWPCQXST-LGPMUQLOSA-N
InChI
InChI=1S/C16H16ClNO2S.C10H16O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7,9,15H,6,8,10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t15-;7-,10-/m00/s1
Names and Synonyms
- Thieno[3,2-C]Pyridine-5(4H)-Acetic Acid, Α-(2-Chlorophenyl)-6,7-Dihydro-, Methyl Ester, (Αs)-, (1R,4S)-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonate (1:1) Systematic Name
- Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-, (1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate (1:1) Synonym
- Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (S)-, (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate Synonym
- Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-, (1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate Synonym
- Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R)-, compd. with (S)-methyl α-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate (1:1) Synonym
- Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1R,4S)-, compd. with methyl (αS)-α-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate (1:1) Synonym
- Clopidogrel (-)-(1R)-camphor-10 sulfonate Synonym
- (S)-Clopidogrel l-camphor-10 sulfonate Synonym
- (S)-Clopidogrel L-camphorsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 554.13 g/mol | CAS Common Chemistry |
| 554.1300000000001 g/mol | RDKit | |
| 556.006 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(C=1C=CC=CC1Cl)N2CC=3C=CSC3CC2.O=C1CC2CCC1(CS(=O)(=O)O)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClNO2S.C10H16O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7,9,15H,6,8,10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t15-;7-,10-/m00/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XEENARPWPCQXST-LGPMUQLOSA-N | CAS Common Chemistry |
| Name | Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-6,7-dihydro-, methyl ester, (αS)-, (1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.98 Ų | RDKit |
| LogP | 4.943500000000005 | RDKit |
| 4.9435 | RDKit | |
| Molar Refractivity | 139.6195999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| Exact Mass | 553.135957424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 554.13 g/mol. Edit any field — others recompute live.
