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

• ChemBase ID: 570252
• Molecular Formular: C22H19FN2O5S2
• Molecular Mass: 474.5250632
• Monoisotopic Mass: 474.07194194
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)c1ccc(cc1)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H19FN2O5S2/c1-30-21(27)19-17-11-12-25(20(26)14-7-9-15(23)10-8-14)13-18(17)31-22(19)32(28,29)24-16-5-3-2-4-6-16/h2-10,24H,11-13H2,1H3
• InChIKey: XLCFLJHVWUNWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-fluorobenzoyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(4-fluorobenzoyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(anilinosulfonyl)-6-(4-fluorobenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6928577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.563761
• LogD (pH = 7.4): 2.8659034
• Log P: 3.7483213
• Molar Refractivity: 117.9757 cm^3
• Polarizability: 45.332375 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: 4.0
• LOG S: -5.19
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4