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

• ChemBase ID: 825116
• Molecular Formular: C21H27ClN2O4S2
• Molecular Mass: 471.03308
• Monoisotopic Mass: 470.11007703
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H27ClN2O4S2/c1-4-5-10-23(2)30(26,27)21-19(20(25)28-3)17-9-11-24(14-18(17)29-21)13-15-7-6-8-16(22)12-15/h6-8,12H,4-5,9-11,13-14H2,1-3H3
• InChIKey: YNYQBVMBVXAQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4725986
• LogD (pH = 7.4): 4.7379937
• Log P: 4.7426853
• Molar Refractivity: 121.2277 cm^3
• Polarizability: 47.527695 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.84
• LOG S: -3.7
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5