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

• ChemBase ID: 516150
• Molecular Formular: C23H21FN2O5S2
• Molecular Mass: 488.5516432
• Monoisotopic Mass: 488.087592
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)c1ccc(cc1)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN2O5S2/c1-14-4-3-5-17(12-14)25-33(29,30)23-20(22(28)31-2)18-10-11-26(13-19(18)32-23)21(27)15-6-8-16(24)9-7-15/h3-9,12,25H,10-11,13H2,1-2H3
• InChIKey: QLZJUCFATOBJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.693446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.077372
• LogD (pH = 7.4): 3.3793998
• Log P: 4.2617426
• Molar Refractivity: 123.0169 cm^3
• Polarizability: 47.08582 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: 4.5
• LOG S: -5.61
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4