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

• ChemBase ID: 692419
• Molecular Formular: C21H22N2O5S2
• Molecular Mass: 446.53978
• Monoisotopic Mass: 446.09701381
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C#CC)CC2)C(=O)OC
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22N2O5S2/c1-5-6-18(24)23-8-7-16-17(12-23)29-21(19(16)20(25)28-4)30(26,27)22-15-10-13(2)9-14(3)11-15/h9-11,22H,7-8,12H2,1-4H3
• InChIKey: WJCSKQONEARLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6940327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8358517
• LogD (pH = 7.4): 3.1377654
• Log P: 4.0200334
• Molar Refractivity: 115.8123 cm^3
• Polarizability: 44.199265 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: 2.89
• LOG S: -5.32
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4