4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile

C16H13NOS — CID 147542409

IUPAC4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)C/C=C/c2cccs2)cc1
InChIInChI=1S/C16H13NOS/c17-12-14-8-6-13(7-9-14)11-15(18)3-1-4-16-5-2-10-19-16/h1-2,4-10H,3,11H2/b4-1+
InChIKeyFPEGISBJYKFSPK-DAFODLJHSA-N
MW267.35 g/mol
LogP3.83
Rot. Bonds5

About 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile

4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile (PubChem CID 147542409) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile
PubChem CID147542409
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)C/C=C/c2cccs2)cc1
InChIInChI=1S/C16H13NOS/c17-12-14-8-6-13(7-9-14)11-15(18)3-1-4-16-5-2-10-19-16/h1-2,4-10H,3,11H2/b4-1+
InChIKeyFPEGISBJYKFSPK-DAFODLJHSA-N
XLogP3.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-(2-chlorophenyl)-5-thiophen-2-ylpent-4-en-2-one
CID 160614404
(E)-1-[4-nitro-3-(trifluoromethyl)phenyl]-5-thiophen-2-ylpent-4-en-2-one
CID 159636095
N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 3662028
(E)-N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 2389446
4-thiophen-2-ylbut-3-enenitrile
CID 170799049
2-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enoic acid
CID 68625793
4-(2-oxobut-3-enyl)benzonitrile
CID 142778035
CID 59090948
CID 59090948
S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
CID 71663485
[(E)-3-thiophen-2-ylprop-2-enyl] acetate
CID 11298325
4-[(E)-2-[2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophen-3-yl]ethenyl]benzonitrile
CID 101393946
(Z)-N,N-dimethyl-3-thiophen-2-ylprop-2-en-1-amine
CID 5452261

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile?
The IUPAC name of 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile (CID 147542409) is 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile is N#Cc1ccc(CC(=O)C/C=C/c2cccs2)cc1.
What is the InChIKey of 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile?
The InChIKey is FPEGISBJYKFSPK-DAFODLJHSA-N. The full InChI is InChI=1S/C16H13NOS/c17-12-14-8-6-13(7-9-14)11-15(18)3-1-4-16-5-2-10-19-16/h1-2,4-10H,3,11H2/b4-1+.
What are the key properties of 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile?
4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile has a molecular weight of 267.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-oxo-5-thiophen-2-ylpent-4-enyl]benzonitrile is sourced from PubChem (CID 147542409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).