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

• ChemBase ID: 726051
• Molecular Formular: C12H11ClFNO3S2
• Molecular Mass: 335.8020432
• Monoisotopic Mass: 334.98529112
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCS(=O)(=O)C
• InChI: InChI=1S/C12H11ClFNO3S2/c1-20(17,18)6-5-15-12(16)11-10(13)9-7(14)3-2-4-8(9)19-11/h2-4H,5-6H2,1H3,(H,15,16)
• InChIKey: OUMBMIHWYIITLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-(2-methanesulfonylethyl)-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-(2-methanesulfonylethyl)-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-[2-(methylsulfonyl)ethyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3895645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4824655
• LogD (pH = 7.4): 1.4824651
• Log P: 1.4824655
• Molar Refractivity: 76.2459 cm^3
• Polarizability: 30.770681 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.53
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4