methyl 2-[butyl(methyl)sulfamoyl]-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 572229
• Molecular Formular: C23H30N2O5S2
• Molecular Mass: 478.6247
• Monoisotopic Mass: 478.15961407
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc3c(OCC3)cc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C23H30N2O5S2/c1-4-5-10-24(2)32(27,28)23-21(22(26)29-3)18-8-11-25(15-20(18)31-23)14-16-6-7-19-17(13-16)9-12-30-19/h6-7,13H,4-5,8-12,14-15H2,1-3H3
• InChIKey: WFQGSDSHAZRLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[butyl(methyl)sulfamoyl]-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[butyl(methyl)sulfamoyl]-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.503009
• LogD (pH = 7.4): 4.008479
• Log P: 4.020858
• Molar Refractivity: 126.1957 cm^3
• Polarizability: 49.20076 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.18
• LOG S: -3.27
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5