methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 375756
• Molecular Formular: C21H23FN2O5S2
• Molecular Mass: 466.5461232
• Monoisotopic Mass: 466.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H23FN2O5S2/c1-21(8-9-21)20(26)24-10-7-15-16(12-24)30-19(17(15)18(25)29-2)31(27,28)23-11-13-3-5-14(22)6-4-13/h3-6,23H,7-12H2,1-2H3
• InChIKey: CYCLQTMLTKDCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(1-methylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(4-fluorobenzyl)amino]sulfonyl}-6-[(1-methylcyclopropyl)carbonyl]-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): 3.2937758
• LogD (pH = 7.4): 3.130519
• Log P: 3.296472
• Molar Refractivity: 114.0404 cm^3
• Polarizability: 44.46836 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: 2.47
• LOG S: -4.56
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5