methyl 2-(2-chloroacetamido)-4H,5H-thieno[2,3-b]thiophene-3-carboxylate

• ChemBase编号: 81588
• 分子式: C10H10ClNO3S2
• 平均质量: 291.7743
• 单一同位素质量: 290.97906287
• SMILES: s1c(c(c2c1SCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCS2
• InChI: InChI=1S/C10H10ClNO3S2/c1-15-9(14)7-5-2-3-16-10(5)17-8(7)12-6(13)4-11/h2-4H2,1H3,(H,12,13)
• InChIKey: FBLFQOLXOSTEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-4H,5H-thieno[2,3-b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-4H,5H-thieno[2,3-b]thiophene-3-carboxylate
• 别名: methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrothieno[2,3-b]thiophene-3-carboxylate

登记号

• MDL号: MFCD00122163
• PubChem SID: 162068707
• PubChem CID: 2777481

理论计算性质

• Acid pKa: 9.9337015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0785234
• LogD (pH = 7.4): 3.077333
• Log P: 3.0785384
• 摩尔折射率: 69.2428 cm^3
• 极化性: 26.248941 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true