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

C22H15BrO2S — CID 139387920

IUPAC[3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15BrO2S/c1-13-4-2-3-5-17(13)21(25)22-20(14-6-8-15(23)9-7-14)18-11-10-16(24)12-19(18)26-22/h2-12,24H,1H3
InChIKeyVRFWNGHNSOZETJ-UHFFFAOYSA-N
MW423.33 g/mol
LogP6.58
Rot. Bonds3

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

[3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (PubChem CID 139387920) has the molecular formula C22H15BrO2S and a molecular weight of 423.33 g/mol. Its IUPAC name is [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
PubChem CID139387920
Molecular FormulaC22H15BrO2S
Molecular Weight423.33 g/mol
Exact Mass422.00
IUPAC Name[3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C22H15BrO2S/c1-13-4-2-3-5-17(13)21(25)22-20(14-6-8-15(23)9-7-14)18-11-10-16(24)12-19(18)26-22/h2-12,24H,1H3
InChIKeyVRFWNGHNSOZETJ-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone (CID 139387920) is [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?
The InChIKey is VRFWNGHNSOZETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO2S/c1-13-4-2-3-5-17(13)21(25)22-20(14-6-8-15(23)9-7-14)18-11-10-16(24)12-19(18)26-22/h2-12,24H,1H3.
What are the key properties of [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone?
[3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone has a molecular weight of 423.33 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 139387920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).