ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetate

• ChemBase ID: 159487
• Molecular Formular: C20H24ClNO5S
• Molecular Mass: 425.92626
• Monoisotopic Mass: 425.10637155
• SMILES: C\1(=C\C(=O)OCC)/C(CCN(C1)C(C(=O)OC)c1ccccc1Cl)SC(=O)C
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1SC(=O)C)C(c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C20H24ClNO5S/c1-4-27-18(24)11-14-12-22(10-9-17(14)28-13(2)23)19(20(25)26-3)15-7-5-6-8-16(15)21/h5-8,11,17,19H,4,9-10,12H2,1-3H3/b14-11+
• InChIKey: ANXXRJDFMOQMLB-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetate
• Synonyms: (3E)-4-(Acetylthio)-α-(2-chlorophenyl)-3-(2-ethoxy-2-oxoethylidene)-1-piperidineacetic Acid Methyl Ester(Mixture of Diastereomers)

Database IDs

• CAS Number: 204204-75-1
• PubChem SID: 162253622
• PubChem CID: 15462957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1394799
• LogD (pH = 7.4): 3.1468408
• Log P: 3.1469355
• Molar Refractivity: 110.1694 cm^3
• Polarizability: 43.2852 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Ester; Methanol
• Apperance: Light Brown Liquid

DETAILS

Toronto Research Chemicals - A188685

Intermediate in the preparation of Oxo Clopidogrel MPB derivatives.