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

• ChemBase ID: 516203
• Molecular Formular: C22H30N2O4S3
• Molecular Mass: 482.6796
• Monoisotopic Mass: 482.13677045
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(CC2)Cc1ccc(SC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H30N2O4S3/c1-15(2)12-23(3)31(26,27)22-20(21(25)28-4)18-10-11-24(14-19(18)30-22)13-16-6-8-17(29-5)9-7-16/h6-9,15H,10-14H2,1-5H3
• InChIKey: UFBCFTLMKYNQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.290553
• LogD (pH = 7.4): 4.679171
• Log P: 4.6872616
• Molar Refractivity: 129.0524 cm^3
• Polarizability: 50.507534 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: 4.56
• LOG S: -3.74
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5