ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)thiophene-3-carboxylate

• ChemBase编号: 235583
• 分子式: C20H18ClNO3S
• 平均质量: 387.87982
• 单一同位素质量: 387.06959212
• SMILES: c1(c(cc(s1)c1ccc(cc1)Cl)C(=O)OCC)n1c(cc(c1C)C=O)C
• Canonical SMILES: CCOC(=O)c1cc(sc1n1c(C)cc(c1C)C=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClNO3S/c1-4-25-20(24)17-10-18(14-5-7-16(21)8-6-14)26-19(17)22-12(2)9-15(11-23)13(22)3/h5-11H,4H2,1-3H3
• InChIKey: LXCHBELRQSVJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
• 别名: ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)thiophene-3-carboxylate

登记号

• MDL号: MFCD06357859
• PubChem SID: 164291493
• PubChem CID: 2512579

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2987
• LogD (pH = 7.4): 4.2987
• Log P: 4.2987
• 摩尔折射率: 115.4585 cm^3
• 极化性: 40.816563 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 6.718

产品相关信息

• 纯度: 95%