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

• ChemBase ID: 710092
• Molecular Formular: C21H27ClN2O4S2
• Molecular Mass: 471.03308
• Monoisotopic Mass: 470.11007703
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN2O4S2/c1-14(2)11-23(3)30(26,27)21-19(20(25)28-4)17-8-9-24(13-18(17)29-21)12-15-6-5-7-16(22)10-15/h5-7,10,14H,8-9,11-13H2,1-4H3
• InChIKey: FMMHUXTWXPLAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3930206
• LogD (pH = 7.4): 4.6583986
• Log P: 4.6630893
• Molar Refractivity: 121.0983 cm^3
• Polarizability: 47.527695 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.71
• LOG S: -3.34
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5