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

• ChemBase ID: 628169
• Molecular Formular: C23H28N2O6S2
• Molecular Mass: 492.60822
• Monoisotopic Mass: 492.13887863
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C(=O)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H28N2O6S2/c1-13(2)8-18(26)21(27)25-7-6-17-19(12-25)32-23(20(17)22(28)31-5)33(29,30)24-16-10-14(3)9-15(4)11-16/h9-11,13,24H,6-8,12H2,1-5H3
• InChIKey: DDDNFQGCVRNXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.694036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3154507
• LogD (pH = 7.4): 3.6173635
• Log P: 4.499631
• Molar Refractivity: 126.2937 cm^3
• Polarizability: 49.06523 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.36
• LOG S: -5.15
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 5