2-(4-Hydroxyphenyl)-3-(4-Hydroxybenzoyl)-6-Hydroxybenzo[b]thiophene

HCID 9863785

Notes Reactions

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Basic information

Standard SMILES: O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: CTMKIRXPVZYQJP-UHFFFAOYSA-N
Molecular formula: C21H14O4S
Average molar mass: 362.4 g/mol

Names & identifiers

Preferred name: 2-(4-Hydroxyphenyl)-3-(4-Hydroxybenzoyl)-6-Hydroxybenzo[b]thiophene
IUPAC: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone

Names & synonyms

177744-96-6LY88074LY 88074CHEMBL3754181[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl](4-hydroxyphenyl)methanone2-(4-Hydroxyphenyl)-3-(4-Hydroxybenzoyl)-6-Hydroxybenzo[b]thiophene(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-hydroxyphenyl)methanoneRaloxifene Impurity 5Raloxifene Impurity DA1IAIorb1709216

Show more names

SCHEMBL1665657CTMKIRXPVZYQJP-UHFFFAOYSA-NBDBM50662207EX-A14837AKOS040733647IH44805DA-75206TS-07830

Database identifiers

PubChem CID: 9863785
ChEMBL: CHEMBL3754181
Nikkaji: J2.773.392A

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 106 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 496

Related reactions

2 records

New reaction record

HRID 296482As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 377422As productuspto-grants-2000_02

Compound notes

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