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

• ChemBase ID: 164915
• Molecular Formular: C27H30ClNO6S
• Molecular Mass: 532.0482
• Monoisotopic Mass: 531.14823637
• SMILES: c1ccc(c(c1)C(N1CCC(/C(=C/C(=O)OCC)/C1)SCC(=O)c1cc(ccc1)OC)C(=O)OC)Cl
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1SCC(=O)c1cccc(c1)OC)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+
• InChIKey: PPIXPNIXZHUBJO-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1331383-19-7
• PubChem SID: 162259049
• PubChem CID: 71314956

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: 55.31739 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

DETAILS

Toronto Research Chemicals - C587275

Intermediate in the preparation of Clopidogrel derivatives.