2-amino-7,7-dimethyl-5-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-6,7-dihydro-1-benzothiophene-3-carbonitrile

• ChemBase编号: 231406
• 分子式: C18H18N2S2
• 平均质量: 326.47892
• 单一同位素质量: 326.09114059
• SMILES: c12c(c(sc1C(CC(=C2)/C=C/c1c(ccs1)C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1C=C(/C=C/c1sccc1C)CC2(C)C
• InChI: InChI=1S/C18H18N2S2/c1-11-6-7-21-15(11)5-4-12-8-13-14(10-19)17(20)22-16(13)18(2,3)9-12/h4-8H,9,20H2,1-3H3/b5-4+
• InChIKey: RUVCLUXYAMCIRP-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7,7-dimethyl-5-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-6,7-dihydro-1-benzothiophene-3-carbonitrile
• IUPAC传统名: 2-amino-7,7-dimethyl-5-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-6H-1-benzothiophene-3-carbonitrile
• 别名: 2-Amino-7,7-dimethyl-5-[2-(3-methyl-thiophen-2-yl)-vinyl]-6,7-dihydro-benzo[b]thiophene-3-carbonitrile

登记号

• MDL号: MFCD03980970
• PubChem SID: 164287316
• PubChem CID: 2363671

理论计算性质

• Acid pKa: 19.997898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2527757
• LogD (pH = 7.4): 5.2527757
• Log P: 5.2527757
• 摩尔折射率: 96.779 cm^3
• 极化性: 35.537052 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.356

产品相关信息

• 纯度: 95%