5-[5-(dimethylcarbamoyl)thiophen-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 352254
• 分子式: C12H11NO3S2
• 平均质量: 281.35064
• 单一同位素质量: 281.01803522
• SMILES: c1(sc(c2sc(cc2)C(=O)O)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO3S2/c1-13(2)11(14)9-5-3-7(17-9)8-4-6-10(18-8)12(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: GEQSKFLGVVYADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(dimethylcarbamoyl)thiophen-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[5-(dimethylcarbamoyl)thiophen-2-yl]thiophene-2-carboxylic acid
• 别名: 5'-[(dimethylamino)carbonyl]-2,2'-bithiophene-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3306868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2415255
• LogD (pH = 7.4): -1.0241971
• Log P: 2.3952215
• 摩尔折射率: 70.6702 cm^3
• 极化性: 27.539461 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.14
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3