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

• ChemBase ID: 177315
• Molecular Formular: C29H32FNO5S
• Molecular Mass: 525.6314832
• Monoisotopic Mass: 525.19852235
• SMILES: c1ccc(c(c1)C(N1CCC(/C(=C/C(=O)OCC)/C1)SCC(=O)c1cc(ccc1)OC)C(=O)C1CC1)F
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1SCC(=O)c1cccc(c1)OC)C(c1ccccc1F)C(=O)C1CC1
• InChI: InChI=1S/C29H32FNO5S/c1-3-36-27(33)16-21-17-31(28(29(34)19-11-12-19)23-9-4-5-10-24(23)30)14-13-26(21)37-18-25(32)20-7-6-8-22(15-20)35-2/h4-10,15-16,19,26,28H,3,11-14,17-18H2,1-2H3/b21-16+
• InChIKey: XZHWGYGCTBUHAD-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene]acetate
• Synonyms: (2E)-2-[1-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-[[2-(3-methoxyphenyl)-2-oxoethyl]thio]-3-piperidinylidene]acetic Acid Ethyl Ester; trans R-138727MP Ethyl Ester (Mixture of Diastereomers)DISCONTINUED

Database IDs

• PubChem SID: 164233225
• PubChem CID: 71751948

CALCULATED PROPERTIES

• Acid pKa: 14.199654
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.870663
• LogD (pH = 7.4): 4.9575114
• Log P: 4.9587393
• Molar Refractivity: 143.4579 cm^3
• Polarizability: 55.353035 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - R070215

Intermediate in the preparation of Prasugrel metabolites.