4-[2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]phenol

• ChemBase编号: 172444
• 分子式: C21H14O3S
• 平均质量: 346.39906
• 单一同位素质量: 346.06636531
• SMILES: c1ccc2c(c1)c(c(s2)C(=O)c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)c1sc2c(c1c1ccc(cc1)O)cccc2
• InChI: InChI=1S/C21H14O3S/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)25-21(19)20(24)14-7-11-16(23)12-8-14/h1-12,22-23H
• InChIKey: YCHUQIIHHWWHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]phenol
• IUPAC传统名: 4-[2-(4-hydroxybenzoyl)-1-benzothiophen-3-yl]phenol
• 别名: [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl](4-hydroxyphenyl)methanone; LY 88074

登记号

• CAS号: 177744-96-6
• PubChem SID: 164228354
• PubChem CID: 71749865

理论计算性质

• Acid pKa: 7.735462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.478656
• LogD (pH = 7.4): 5.3154035
• Log P: 5.481158
• 摩尔折射率: 98.8557 cm^3
• 极化性: 40.37482 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - L486900

LY 88074 is a selective estrogen receptor modulator (SERM). LY 88074 has potential use in the treatment of estrogen deprivation syndrome.

参考文献

• Dai, S.Y. et al.: Proc. Nat. Acad. Sci. USA, 105, 7171 (2008)
• Dai, S.Y. et al.: Biochemistry, 48, 9668 (2008)