2-[(2,4-dimethoxyphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 671128
• 分子式: C16H18N2O6S2
• 平均质量: 398.45392
• 单一同位素质量: 398.06062831
• SMILES: c1(S(=O)(=O)Nc2c(cc(cc2)OC)OC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H18N2O6S2/c1-23-9-3-4-11(12(7-9)24-2)18-26(21,22)16-14(15(19)20)10-5-6-17-8-13(10)25-16/h3-4,7,17-18H,5-6,8H2,1-2H3,(H,19,20)
• InChIKey: WDGULWVMTCISAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxyphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2,4-dimethoxyphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(2,4-dimethoxyphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8369603
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1417516
• LogD (pH = 7.4): -1.9193051
• Log P: -0.98251987
• 摩尔折射率: 95.6802 cm^3
• 极化性: 37.658363 Å^3
• 极化表面积: 113.96 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: 7
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.8
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 5