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

• ChemBase编号: 730491
• 分子式: C11H16N2O5S2
• 平均质量: 320.38514
• 单一同位素质量: 320.05006362
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C11H16N2O5S2/c1-18-5-4-13-20(16,17)11-9(10(14)15)7-2-3-12-6-8(7)19-11/h12-13H,2-6H2,1H3,(H,14,15)
• InChIKey: ZBWKGJKMPALBPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394878
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3802671
• LogD (pH = 7.4): -2.4809155
• Log P: -2.3809686
• 摩尔折射率: 74.0197 cm^3
• 极化性: 29.304304 Å^3
• 极化表面积: 104.73 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: 3
• Log P: -0.63
• LOG S: -1.0
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5