methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 561484
• Molecular Formular: C23H26N2O5S2
• Molecular Mass: 474.59294
• Monoisotopic Mass: 474.12831394
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C23H26N2O5S2/c1-23(9-10-23)22(27)25-11-8-17-18(13-25)31-21(19(17)20(26)30-2)32(28,29)24-16-7-6-14-4-3-5-15(14)12-16/h6-7,12,24H,3-5,8-11,13H2,1-2H3
• InChIKey: JSVMAVCYCAAKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(1-methylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(1-methylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-[(1-methylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7290177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9217832
• LogD (pH = 7.4): 3.2172997
• Log P: 4.094941
• Molar Refractivity: 121.8702 cm^3
• Polarizability: 47.51328 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.23
• LOG S: -4.66
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4