2-ethyl 4-methyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 27057
• 分子式: C12H14ClNO5S
• 平均质量: 319.76126
• 单一同位素质量: 319.02812123
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OC)NC(=O)CCl
• InChI: InChI=1S/C12H14ClNO5S/c1-4-19-12(17)9-6(2)8(11(16)18-3)10(20-9)14-7(15)5-13/h4-5H2,1-3H3,(H,14,15)
• InChIKey: ICDNXBFLCKLCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl 4-methyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2-ethyl 4-methyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: 2-Ethyl 4-methyl 5-[(chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD01917481
• PubChem SID: 160990364
• PubChem CID: 1536906

理论计算性质

• Acid pKa: 9.703207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3543348
• LogD (pH = 7.4): 3.352313
• Log P: 3.3543606
• 摩尔折射率: 75.5644 cm^3
• 极化性: 28.437296 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false