methyl 6-(2,2-dimethylpropanoyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 638347
• Molecular Formular: C21H25FN2O5S2
• Molecular Mass: 468.5620032
• Monoisotopic Mass: 468.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H25FN2O5S2/c1-21(2,3)20(26)24-10-9-15-16(12-24)30-19(17(15)18(25)29-4)31(27,28)23-11-13-5-7-14(22)8-6-13/h5-8,23H,9-12H2,1-4H3
• InChIKey: FRFLHKAGVDNXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.652769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7575016
• LogD (pH = 7.4): 3.5942447
• Log P: 3.760198
• Molar Refractivity: 115.8426 cm^3
• Polarizability: 45.176907 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.5
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5