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

• ChemBase ID: 690479
• Molecular Formular: C22H27FN2O5S2
• Molecular Mass: 482.5885832
• Monoisotopic Mass: 482.13454219
• SMILES: c1(c(c2c(s1)CN(C(=O)CC(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)CC(C)(C)C
• InChI: InChI=1S/C22H27FN2O5S2/c1-22(2,3)11-18(26)25-10-9-16-17(13-25)31-21(19(16)20(27)30-4)32(28,29)24-12-14-5-7-15(23)8-6-14/h5-8,24H,9-13H2,1-4H3
• InChIKey: XBIOSQSBPJIJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6901362
• LogD (pH = 7.4): 3.5268793
• Log P: 3.6928325
• Molar Refractivity: 120.3918 cm^3
• Polarizability: 47.00303 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -5.79
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6