ethyl 2-(2-chloroacetamido)-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate

• ChemBase编号: 231133
• 分子式: C16H13ClN2O3S2
• 平均质量: 380.86902
• 单一同位素质量: 380.00561197
• SMILES: c1(c(c(c(s1)SC#N)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)SC#N
• InChI: InChI=1S/C16H13ClN2O3S2/c1-2-22-15(21)13-12(10-6-4-3-5-7-10)16(23-9-18)24-14(13)19-11(20)8-17/h3-7H,2,8H2,1H3,(H,19,20)
• InChIKey: OUIILGQOBXYNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-5-(cyanosulfanyl)-4-phenylthiophene-3-carboxylate
• 别名: 2-(2-Chloro-acetylamino)-4-phenyl-5-thiocyanato-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03964565
• PubChem SID: 164287043
• PubChem CID: 2384267

理论计算性质

• Acid pKa: 9.816373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8156238
• LogD (pH = 7.4): 4.814065
• Log P: 4.815644
• 摩尔折射率: 96.8753 cm^3
• 极化性: 37.731316 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.776

产品相关信息

• 纯度: 95%