(2E)-3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoic acid

• ChemBase编号: 16442
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: c12c(sc(c1C#N)NC(=O)/C=C/C(=O)O)CC(CC2)C
• Canonical SMILES: N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCC(C2)C
• InChI: InChI=1S/C14H14N2O3S/c1-8-2-3-9-10(7-15)14(20-11(9)6-8)16-12(17)4-5-13(18)19/h4-5,8H,2-3,6H2,1H3,(H,16,17)(H,18,19)/b5-4+
• InChIKey: MSOUYIUVVDCPNH-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]prop-2-enoic acid
• 别名: (E)-3-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl)-acrylic acid

登记号

• MDL号: MFCD01127602
• PubChem SID: 160979749
• PubChem CID: 5770061

理论计算性质

• Acid pKa: 2.7751396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4052134
• LogD (pH = 7.4): -0.42853206
• Log P: 3.0676343
• 摩尔折射率: 76.8405 cm^3
• 极化性: 28.064749 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 3
• 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