3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide

• ChemBase ID: 612891
• Molecular Formular: C13H10ClFN2O2S
• Molecular Mass: 312.7471032
• Monoisotopic Mass: 312.01355447
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C13H10ClFN2O2S/c14-10-9-6(15)2-1-3-8(9)20-11(10)13(19)17-7-4-5-16-12(7)18/h1-3,7H,4-5H2,(H,16,18)(H,17,19)
• InChIKey: LQDNMQBJYGUVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-(2-oxopyrrolidin-3-yl)-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-(2-oxo-3-pyrrolidinyl)-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7978808
• LogD (pH = 7.4): 1.7978764
• Log P: 1.7978809
• Molar Refractivity: 73.6237 cm^3
• Polarizability: 28.888124 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.97
• LOG S: -2.31
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2