5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2H,3H,4H,5H,6H,7H-thieno[3,2-c]pyridin-2-one

• ChemBase ID: 176863
• Molecular Formular: C18H18FNO2S
• Molecular Mass: 331.4044232
• Monoisotopic Mass: 331.10422804
• SMILES: C1(C(=O)C(N2CCC3=C(C2)CC(=O)S3)c2c(cccc2)F)CC1
• Canonical SMILES: O=C1SC2=C(C1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1
• InChI: InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,11,17H,5-10H2
• InChIKey: ZIRLXIMCYJFTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2H,3H,4H,5H,6H,7H-thieno[3,2-c]pyridin-2-one
• IUPAC Traditional name: 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3H,4H,6H,7H-thieno[3,2-c]pyridin-2-one
• Synonyms: 5-[2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2(3H)-one; OXTP Tautomer; Prasugrel Thiolactone TautomerDiscontinuedSee: P701165

Database IDs

• CAS Number: 951380-42-0
• PubChem SID: 164232773
• PubChem CID: 25160755

CALCULATED PROPERTIES

• Acid pKa: 14.242025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.311867
• LogD (pH = 7.4): 2.7695208
• Log P: 2.5466652
• Molar Refractivity: 90.2041 cm^3
• Polarizability: 34.432903 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 46-49°C

DETAILS

Toronto Research Chemicals - P701170

An intermediate in the synthesis of of Prasugrel (P701150).