[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone

C21H12BrFO2S — CID 177266086

IUPAC[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1c(-c2ccc(Br)cc2)sc2cc(O)ccc12
InChIInChI=1S/C21H12BrFO2S/c22-14-5-1-13(2-6-14)21-19(17-10-9-16(24)11-18(17)26-21)20(25)12-3-7-15(23)8-4-12/h1-11,24H
InChIKeyQODQLCRSOPYTFT-UHFFFAOYSA-N
MW427.29 g/mol
LogP6.41
Rot. Bonds3

About [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone

[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone (PubChem CID 177266086) has the molecular formula C21H12BrFO2S and a molecular weight of 427.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
PubChem CID177266086
Molecular FormulaC21H12BrFO2S
Molecular Weight427.29 g/mol
Exact Mass425.97
IUPAC Name[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1c(-c2ccc(Br)cc2)sc2cc(O)ccc12
InChIInChI=1S/C21H12BrFO2S/c22-14-5-1-13(2-6-14)21-19(17-10-9-16(24)11-18(17)26-21)20(25)12-3-7-15(23)8-4-12/h1-11,24H
InChIKeyQODQLCRSOPYTFT-UHFFFAOYSA-N
XLogP6.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone (CID 177266086) is [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1c(-c2ccc(Br)cc2)sc2cc(O)ccc12.
What is the InChIKey of [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is QODQLCRSOPYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrFO2S/c22-14-5-1-13(2-6-14)21-19(17-10-9-16(24)11-18(17)26-21)20(25)12-3-7-15(23)8-4-12/h1-11,24H.
What are the key properties of [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 427.29 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 177266086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).