methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 387979
• Molecular Formular: C23H34N4O4S2
• Molecular Mass: 494.67046
• Monoisotopic Mass: 494.20214759
• SMILES: c1(c(c2c(s1)CN(Cc1[nH]c(nc1C)CC)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C23H34N4O4S2/c1-4-20-25-15(2)18(26-20)13-27-11-10-17-19(14-27)32-23(21(17)22(28)31-3)33(29,30)24-12-16-8-6-5-7-9-16/h16,24H,4-14H2,1-3H3,(H,25,26)
• InChIKey: LWPZIULHCKOART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclohexylmethylsulfamoyl)-6-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.775183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1914904
• LogD (pH = 7.4): 3.1938183
• Log P: 3.1432703
• Molar Refractivity: 129.889 cm^3
• Polarizability: 50.803467 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.64
• LOG S: -4.94
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 6