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

• ChemBase编号: 231409
• 分子式: C15H13BrClNO3S
• 平均质量: 402.69062
• 单一同位素质量: 400.94880396
• SMILES: c1(c(c(c(s1)Br)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)Br
• InChI: InChI=1S/C15H13BrClNO3S/c1-2-21-15(20)12-11(9-6-4-3-5-7-9)13(16)22-14(12)18-10(19)8-17/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: SXJSGJDYEPMVJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03968039
• PubChem SID: 164287319
• PubChem CID: 3671992

理论计算性质

• Acid pKa: 9.848043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2869782
• LogD (pH = 7.4): 5.2855287
• Log P: 5.286997
• 摩尔折射率: 90.6327 cm^3
• 极化性: 35.82567 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: -°C
• 疏水性(logP): 4.978

产品相关信息

• 纯度: 95%