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

• ChemBase ID: 347859
• Molecular Formular: C22H30N2O4S3
• Molecular Mass: 482.6796
• Monoisotopic Mass: 482.13677045
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(CC2)Cc1ccc(SC)cc1)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C22H30N2O4S3/c1-5-6-12-23(2)31(26,27)22-20(21(25)28-3)18-11-13-24(15-19(18)30-22)14-16-7-9-17(29-4)10-8-16/h7-10H,5-6,11-15H2,1-4H3
• InChIKey: BQMAQPRLHHLWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[butyl(methyl)sulfamoyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[butyl(methyl)sulfamoyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[butyl(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): 4.3701253
• LogD (pH = 7.4): 4.758766
• Log P: 4.7668576
• Molar Refractivity: 129.1818 cm^3
• Polarizability: 50.507534 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.69
• LOG S: -3.97
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5