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

C26H23FN2O2S — CID 170315811

IUPAC[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3ccc(N4CCNCC4)cc3)c(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C26H23FN2O2S/c1-31-21-10-11-22-23(16-21)32-26(18-2-6-19(27)7-3-18)24(22)25(30)17-4-8-20(9-5-17)29-14-12-28-13-15-29/h2-11,16,28H,12-15H2,1H3
InChIKeyFOEGBQWKBWCNSY-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.36
Rot. Bonds5

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

[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone (PubChem CID 170315811) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
PubChem CID170315811
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3ccc(N4CCNCC4)cc3)c(-c3ccc(F)cc3)sc2c1
InChIInChI=1S/C26H23FN2O2S/c1-31-21-10-11-22-23(16-21)32-26(18-2-6-19(27)7-3-18)24(22)25(30)17-4-8-20(9-5-17)29-14-12-28-13-15-29/h2-11,16,28H,12-15H2,1H3
InChIKeyFOEGBQWKBWCNSY-UHFFFAOYSA-N
XLogP5.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone?
The IUPAC name of [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone (CID 170315811) is [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone is COc1ccc2c(C(=O)c3ccc(N4CCNCC4)cc3)c(-c3ccc(F)cc3)sc2c1.
What is the InChIKey of [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone?
The InChIKey is FOEGBQWKBWCNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-31-21-10-11-22-23(16-21)32-26(18-2-6-19(27)7-3-18)24(22)25(30)17-4-8-20(9-5-17)29-14-12-28-13-15-29/h2-11,16,28H,12-15H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone?
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone has a molecular weight of 446.55 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-(4-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 170315811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).