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

C22H14BrFO2S — CID 177266321

IUPAC[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H14BrFO2S/c1-26-17-10-11-18-19(12-17)27-22(14-2-6-15(23)7-3-14)20(18)21(25)13-4-8-16(24)9-5-13/h2-12H,1H3
InChIKeyPYGGPMGPZAJFOO-UHFFFAOYSA-N
MW441.32 g/mol
LogP6.71
Rot. Bonds4

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

[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone (PubChem CID 177266321) has the molecular formula C22H14BrFO2S and a molecular weight of 441.32 g/mol. Its IUPAC name is [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
PubChem CID177266321
Molecular FormulaC22H14BrFO2S
Molecular Weight441.32 g/mol
Exact Mass439.99
IUPAC Name[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H14BrFO2S/c1-26-17-10-11-18-19(12-17)27-22(14-2-6-15(23)7-3-14)20(18)21(25)13-4-8-16(24)9-5-13/h2-12H,1H3
InChIKeyPYGGPMGPZAJFOO-UHFFFAOYSA-N
XLogP6.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 134137271
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CID 134155966
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CID 10063271
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CID 45104130
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CID 12430556
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CID 24794046
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CID 42628091
CID 42628091

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone (CID 177266321) is [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone is COc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(Br)cc3)sc2c1.
What is the InChIKey of [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is PYGGPMGPZAJFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFO2S/c1-26-17-10-11-18-19(12-17)27-22(14-2-6-15(23)7-3-14)20(18)21(25)13-4-8-16(24)9-5-13/h2-12H,1H3.
What are the key properties of [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone?
[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 441.32 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 177266321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).