methyl 6-benzoyl-2-[(3,4-difluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 736780
• Molecular Formular: C22H18F2N2O5S2
• Molecular Mass: 492.5155264
• Monoisotopic Mass: 492.06252013
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)F)F)c(c2c(s1)CN(C(=O)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)c1ccccc1
• InChI: InChI=1S/C22H18F2N2O5S2/c1-31-21(28)19-15-9-10-26(20(27)13-5-3-2-4-6-13)12-18(15)32-22(19)33(29,30)25-14-7-8-16(23)17(24)11-14/h2-8,11,25H,9-10,12H2,1H3
• InChIKey: IMZCVWTVZZXTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-benzoyl-2-[(3,4-difluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-benzoyl-2-[(3,4-difluorophenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-benzoyl-2-{[(3,4-difluorophenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.650977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6925998
• LogD (pH = 7.4): 3.003472
• Log P: 3.8910234
• Molar Refractivity: 118.1921 cm^3
• Polarizability: 45.10199 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -5.39
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4