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

• ChemBase编号: 574018
• 分子式: C12H18N2O4S2
• 平均质量: 318.41232
• 单一同位素质量: 318.07079907
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CC
• InChI: InChI=1S/C12H18N2O4S2/c1-3-14(4-2)20(17,18)12-10(11(15)16)8-5-6-13-7-9(8)19-12/h13H,3-7H2,1-2H3,(H,15,16)
• InChIKey: VNOIEJVXFCSQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3959801
• LogD (pH = 7.4): -1.4845425
• Log P: -1.39679
• 摩尔折射率: 77.3701 cm^3
• 极化性: 30.369608 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.21
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4