2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 231653
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C12H13N3O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-5H2,(H2,14,17)(H,15,16)
• InChIKey: ZRFVSGBEVWRTBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(2-cyanoacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-(2-Cyano-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide

登记号

• MDL号: MFCD03987984
• PubChem SID: 164287563
• PubChem CID: 2143385

理论计算性质

• Acid pKa: 8.971742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1927593
• LogD (pH = 7.4): 2.1814525
• Log P: 2.1929054
• 摩尔折射率: 69.0088 cm^3
• 极化性: 24.981823 Å^3
• 极化表面积: 95.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.958

产品相关信息

• 纯度: 95%