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

• ChemBase ID: 438424
• Molecular Formular: C23H26N2O6S2
• Molecular Mass: 490.59234
• Monoisotopic Mass: 490.12322856
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H26N2O6S2/c1-30-22(27)20-17-9-10-25(21(26)18-6-3-11-31-18)13-19(17)32-23(20)33(28,29)24-16-8-7-14-4-2-5-15(14)12-16/h7-8,12,18,24H,2-6,9-11,13H2,1H3
• InChIKey: NAQQDHNZJPBMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7290177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0296052
• LogD (pH = 7.4): 2.3251214
• Log P: 3.2027628
• Molar Refractivity: 123.7097 cm^3
• Polarizability: 48.245556 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.27
• LOG S: -4.08
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 4