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

• ChemBase ID: 634458
• 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)CC1CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)CC1CC1
• InChI: InChI=1S/C23H26N2O5S2/c1-30-22(27)21-18-9-10-25(20(26)11-14-5-6-14)13-19(18)31-23(21)32(28,29)24-17-8-7-15-3-2-4-16(15)12-17/h7-8,12,14,24H,2-6,9-11,13H2,1H3
• InChIKey: IABATRNPBDKEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-cyclopropylacetyl)-2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-cyclopropylacetyl)-2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(cyclopropylacetyl)-2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-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): 3.5543706
• LogD (pH = 7.4): 2.849887
• Log P: 3.7275283
• Molar Refractivity: 121.9443 cm^3
• Polarizability: 47.51328 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: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -5.12
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5