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

• ChemBase ID: 159491
• Molecular Formular: C22H26FNO4S
• Molecular Mass: 419.5095432
• Monoisotopic Mass: 419.15665754
• SMILES: c1ccc(c(c1)C(N1CCC(/C(=C/C(=O)OCC)/C1)SC(=O)C)C(=O)C1CC1)F
• Canonical SMILES: CCOC(=O)/C=C/1\CN(CCC1SC(=O)C)C(c1ccccc1F)C(=O)C1CC1
• InChI: InChI=1S/C22H26FNO4S/c1-3-28-20(26)12-16-13-24(11-10-19(16)29-14(2)25)21(22(27)15-8-9-15)17-6-4-5-7-18(17)23/h4-7,12,15,19,21H,3,8-11,13H2,1-2H3/b16-12+
• InChIKey: YLDYDAMEIDTDLR-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(3E)-4-(acetylsulfanyl)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetate
• Synonyms: (2E)-[4-(Acetylthio)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-piperidinylidene]acetic Acid Ethyl Ester (Mixture of Diastereomers)DISCONTINUED

Database IDs

• CAS Number: 204206-08-6
• PubChem SID: 162253626
• PubChem CID: 9931888

CALCULATED PROPERTIES

• Acid pKa: 14.252896
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.597272
• LogD (pH = 7.4): 3.6484275
• Log P: 3.6491203
• Molar Refractivity: 111.7622 cm^3
• Polarizability: 43.316326 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Brown Semi-solid

DETAILS

Toronto Research Chemicals - A188705

Intermediate in the preparation of prasurgrel metabolites.