{[2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetyl]oxy}methyl 2,2-dimethylpropanoate

• ChemBase ID: 164900
• Molecular Formular: C21H24ClNO4S
• Molecular Mass: 421.93756
• Monoisotopic Mass: 421.11145693
• SMILES: C1c2c(CCN1C(c1c(cccc1)Cl)C(=O)OCOC(=O)C(C)(C)C)scc2
• Canonical SMILES: O=C(C(c1ccccc1Cl)N1CCc2c(C1)ccs2)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C21H24ClNO4S/c1-21(2,3)20(25)27-13-26-19(24)18(15-6-4-5-7-16(15)22)23-10-8-17-14(12-23)9-11-28-17/h4-7,9,11,18H,8,10,12-13H2,1-3H3
• InChIKey: INRVZKBGROWZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetyl]oxy}methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: {[2-(2-chlorophenyl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetyl]oxy}methyl 2,2-dimethylpropanoate
• Synonyms: rac Clopidogrel [(tert-Butylcarbonyl)oxy]methyl Ester

Database IDs

• PubChem SID: 162259034
• PubChem CID: 71314946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.560029
• LogD (pH = 7.4): 5.69048
• Log P: 5.692425
• Molar Refractivity: 108.8827 cm^3
• Polarizability: 42.981358 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - C587200

Clopidogrel (C587250) derivative.