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

• ChemBase ID: 290419
• Molecular Formular: C18H18FNO2S
• Molecular Mass: 331.4044232
• Monoisotopic Mass: 331.10422804
• SMILES: O=C1C=C2CN(C(c3ccccc3F)C(=O)C3CC3)CCC2S1
• Canonical SMILES: O=C1C=C2C(S1)CCN(C2)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/h1-4,9,11,15,17H,5-8,10H2
• InChIKey: MJAMUSZUMAHFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one
• IUPAC Traditional name: 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one
• Synonyms: 5-(2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one

Database IDs

• CAS Number: 150322-38-6
• MDL Number: MFCD00920409
• PubChem SID: 180675950
• PubChem CID: 11416277

CALCULATED PROPERTIES

• Acid pKa: 8.289966
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1026943
• LogD (pH = 7.4): 3.3084712
• Log P: 3.369764
• Molar Refractivity: 89.6008 cm^3
• Polarizability: 34.435158 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%