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

• ChemBase ID: 860241
• Molecular Formular: C21H22F2N2O5S2
• Molecular Mass: 484.5365864
• Monoisotopic Mass: 484.09382025
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(c(c1)F)F)C(=O)CC1CC1
• InChI: InChI=1S/C21H22F2N2O5S2/c1-30-20(27)19-14-6-7-25(18(26)9-12-2-3-12)11-17(14)31-21(19)32(28,29)24-10-13-4-5-15(22)16(23)8-13/h4-5,8,12,24H,2-3,6-7,9-11H2,1H3
• InChIKey: XIKVFAMJXGIYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6527643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.069065
• LogD (pH = 7.4): 2.9058065
• Log P: 3.0717614
• Molar Refractivity: 114.3309 cm^3
• Polarizability: 44.246643 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: 2.64
• LOG S: -5.34
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6