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

• ChemBase ID: 827773
• Molecular Formular: C22H26N2O5S2
• Molecular Mass: 462.58224
• Monoisotopic Mass: 462.12831394
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)C)c(c2c(s1)CN(C(=O)C1CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1C)C)C(=O)C1CCC1
• InChI: InChI=1S/C22H26N2O5S2/c1-13-6-4-9-17(14(13)2)23-31(27,28)22-19(21(26)29-3)16-10-11-24(12-18(16)30-22)20(25)15-7-5-8-15/h4,6,9,15,23H,5,7-8,10-12H2,1-3H3
• InChIKey: HCTVVPCGQQNRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.70832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8230324
• LogD (pH = 7.4): 3.122237
• Log P: 4.0026526
• Molar Refractivity: 119.1714 cm^3
• Polarizability: 46.399967 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.53
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4