[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone

C21H13BrO2S — CID 22753368

IUPAC[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1c(-c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C21H13BrO2S/c22-15-9-5-14(6-10-15)21-19(17-3-1-2-4-18(17)25-21)20(24)13-7-11-16(23)12-8-13/h1-12,23H
InChIKeyUQRPZFPCIZXGBJ-UHFFFAOYSA-N
MW409.30 g/mol
LogP6.27
Rot. Bonds3

About [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone

[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone (PubChem CID 22753368) has the molecular formula C21H13BrO2S and a molecular weight of 409.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone
PubChem CID22753368
Molecular FormulaC21H13BrO2S
Molecular Weight409.30 g/mol
Exact Mass407.98
IUPAC Name[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1c(-c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C21H13BrO2S/c22-15-9-5-14(6-10-15)21-19(17-3-1-2-4-18(17)25-21)20(24)13-7-11-16(23)12-8-13/h1-12,23H
InChIKeyUQRPZFPCIZXGBJ-UHFFFAOYSA-N
XLogP6.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone (CID 22753368) is [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)c1c(-c2ccc(Br)cc2)sc2ccccc12.
What is the InChIKey of [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is UQRPZFPCIZXGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO2S/c22-15-9-5-14(6-10-15)21-19(17-3-1-2-4-18(17)25-21)20(24)13-7-11-16(23)12-8-13/h1-12,23H.
What are the key properties of [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone?
[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 409.30 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 22753368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).