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

• ChemBase ID: 489627
• Molecular Formular: C23H29FN2O5S2
• Molecular Mass: 496.6151632
• Monoisotopic Mass: 496.15019226
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C(=O)CCC(C)C
• InChI: InChI=1S/C23H29FN2O5S2/c1-15(2)8-9-20(27)26-13-11-17-19(14-26)32-23(21(17)22(28)31-3)33(29,30)25-12-10-16-6-4-5-7-18(16)24/h4-7,15,25H,8-14H2,1-3H3
• InChIKey: IBFIXFLOOFSJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.666019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1233997
• LogD (pH = 7.4): 3.9639826
• Log P: 4.126015
• Molar Refractivity: 125.2727 cm^3
• Polarizability: 48.832386 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -5.82
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7