[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone

C21H14O4S — CID 22753324

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone
SMILESO=C(C1=C(c2ccc(O)cc2)S(=O)c2cc(O)ccc21)c1ccccc1
InChIInChI=1S/C21H14O4S/c22-15-8-6-14(7-9-15)21-19(20(24)13-4-2-1-3-5-13)17-11-10-16(23)12-18(17)26(21)25/h1-12,22-23H
InChIKeyJCHGDLVNKGJWIM-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.97
Rot. Bonds3

About [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone (PubChem CID 22753324) has the molecular formula C21H14O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone
PubChem CID22753324
Molecular FormulaC21H14O4S
Molecular Weight362.41 g/mol
Exact Mass362.06
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone
SMILESO=C(C1=C(c2ccc(O)cc2)S(=O)c2cc(O)ccc21)c1ccccc1
InChIInChI=1S/C21H14O4S/c22-15-8-6-14(7-9-15)21-19(20(24)13-4-2-1-3-5-13)17-11-10-16(23)12-18(17)26(21)25/h1-12,22-23H
InChIKeyJCHGDLVNKGJWIM-UHFFFAOYSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Hydroxyphenyl)-3-(4-Hydroxybenzoyl)-6-Hydroxybenzo[b]thiophene
CID 9863785
[3-(4-Fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 127038229
[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-methylphenyl]methanone
CID 17760561
(E)-3-(4-Hydroxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46933944
(4-Hydroxyphenyl)-[5-(3-hydroxyphenyl)sulfanylthiophen-2-yl]methanone
CID 90645574
(4-Hydroxyphenyl)-[5-(3-hydroxyphenyl)sulfonylthiophen-2-yl]methanone
CID 90645575
[3-(4-Fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone
CID 127041634
(4-Fluorophenyl)-[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 127042898
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate
CID 24990334
(E)-S-phenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzothioate
CID 44472868
(2E)-2-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 1717570
(E)-6-hydroxy-3-[4-(2-carboxyvinyl)benzoyl]-2-(4-hydroxyphenyl)benzo[b]thiophene
CID 9823190

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone (CID 22753324) is [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone is O=C(C1=C(c2ccc(O)cc2)S(=O)c2cc(O)ccc21)c1ccccc1.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone?
The InChIKey is JCHGDLVNKGJWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O4S/c22-15-8-6-14(7-9-15)21-19(20(24)13-4-2-1-3-5-13)17-11-10-16(23)12-18(17)26(21)25/h1-12,22-23H.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone has a molecular weight of 362.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1-benzothiophen-3-yl]-phenylmethanone is sourced from PubChem (CID 22753324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).