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

• ChemBase编号: 509094
• 分子式: C12H17N3O5S2
• 平均质量: 347.41048
• 单一同位素质量: 347.06096266
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C12H17N3O5S2/c1-7(16)14-4-5-15-22(19,20)12-10(11(17)18)8-2-3-13-6-9(8)21-12/h13,15H,2-6H2,1H3,(H,14,16)(H,17,18)
• InChIKey: XKKVEQQKBPHWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395123
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.311429
• LogD (pH = 7.4): -3.41196
• Log P: -3.3121316
• 摩尔折射率: 80.3698 cm^3
• 极化性: 31.686983 Å^3
• 极化表面积: 124.6 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: 4
• Log P: -1.59
• LOG S: -1.69
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 5