ethyl 2-[(3E)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-({2-[3-(13C,2H3)methoxyphenyl]-2-oxoethyl}sulfanyl)piperidin-3-ylidene]acetate

• ChemBase ID: 164916
• Molecular Formular: C27H30ClNO6S
• Molecular Mass: 533.04085484
• Monoisotopic Mass: 532.1515912
• SMILES: c1ccc(c(c1)C(N1CCC(/C(=C/C(=O)OCC)/C1)SCC(=O)c1cc(ccc1)O[13CH3])C(=O)OC)Cl
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1SCC(=O)c1cccc(c1)O[13CH3])C(c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C27H30ClNO6S/c1-4-35-25(31)15-19-16-29(26(27(32)34-3)21-10-5-6-11-22(21)28)13-12-24(19)36-17-23(30)18-8-7-9-20(14-18)33-2/h5-11,14-15,24,26H,4,12-13,16-17H2,1-3H3/b19-15+/i2+1
• InChIKey: PPIXPNIXZHUBJO-VOGQPALASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3E)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-({2-[3-(^1^3C,^2H₃)methoxyphenyl]-2-oxoethyl}sulfanyl)piperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3E)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-({2-[3-(^1^3C,^2H₃)methoxyphenyl]-2-oxoethyl}sulfanyl)piperidin-3-ylidene]acetate
• Synonyms: trans-Clopidogrel-MP-13C,d3 Ethyl Ester Derivative(Mixture of Diastereomers)

Database IDs

• CAS Number: 1331383-23-3
• PubChem SID: 162259050
• PubChem CID: 71314957

CALCULATED PROPERTIES

• Acid pKa: 15.137503
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.443851
• LogD (pH = 7.4): 4.456392
• Log P: 4.4565544
• Molar Refractivity: 141.8651 cm^3
• Polarizability: 55.318413 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - C587277

Intermediate in the preparation of labelled Clopidogrel derivatives.