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

• ChemBase编号: 497195
• 分子式: C14H15N3O5S2
• 平均质量: 369.416
• 单一同位素质量: 369.0453126
• SMILES: c1(S(=O)(=O)Nc2cnc(cc2)OC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COc1ccc(cn1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H15N3O5S2/c1-22-11-3-2-8(6-16-11)17-24(20,21)14-12(13(18)19)9-4-5-15-7-10(9)23-14/h2-3,6,15,17H,4-5,7H2,1H3,(H,18,19)
• InChIKey: SREXLAJPTPCLHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8427525
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4545164
• LogD (pH = 7.4): -1.9715579
• Log P: -1.4457377
• 摩尔折射率: 87.3736 cm^3
• 极化性: 34.267723 Å^3
• 极化表面积: 117.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 117.62 Å^2
• 可自由旋转的化学键: 4