methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 473860
• 分子式: C21H21N3O5S3
• 平均质量: 491.60354
• 单一同位素质量: 491.06433379
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)c1scnc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)c1cncs1
• InChI: InChI=1S/C21H21N3O5S3/c1-12-6-13(2)8-14(7-12)23-32(27,28)21-18(20(26)29-3)15-4-5-24(10-17(15)31-21)19(25)16-9-22-11-30-16/h6-9,11,23H,4-5,10H2,1-3H3
• InChIKey: OCEMIHYUCYBSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-(1,3-thiazol-5-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6940546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2395096
• LogD (pH = 7.4): 2.541427
• Log P: 3.4236944
• 摩尔折射率: 122.8342 cm^3
• 极化性: 47.021397 Å^3
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.8
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 4