ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 281480
• 分子式: C12H12N2O2S2
• 平均质量: 280.36588
• 单一同位素质量: 280.03401963
• SMILES: c1(sc2c(c1C)cc(C(=S)N)cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)cc(cn2)C(=S)N
• InChI: InChI=1S/C12H12N2O2S2/c1-3-16-12(15)9-6(2)8-4-7(10(13)17)5-14-11(8)18-9/h4-5H,3H2,1-2H3,(H2,13,17)
• InChIKey: PATCFNNVGYBCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
• 别名: ethyl 5-carbamothioyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

登记号

• MDL号: MFCD12913266
• PubChem SID: 180667011
• PubChem CID: 45792618

理论计算性质

• Acid pKa: 11.444422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7456818
• LogD (pH = 7.4): 2.7457504
• Log P: 2.7457159
• 摩尔折射率: 75.8623 cm^3
• 极化性: 29.193758 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.953

产品相关信息

• 纯度: 95%