3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile

C16H15NOS — CID 66430725

IUPAC3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
SMILESCC(=O)C(C#N)(CCc1cccs1)c1ccccc1
InChIInChI=1S/C16H15NOS/c1-13(18)16(12-17,14-6-3-2-4-7-14)10-9-15-8-5-11-19-15/h2-8,11H,9-10H2,1H3
InChIKeyVGBYADDWMXNVEF-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.73
Rot. Bonds5

About 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile

3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile (PubChem CID 66430725) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile.

Molecular Properties

Compound Name3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
PubChem CID66430725
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
SMILESCC(=O)C(C#N)(CCc1cccs1)c1ccccc1
InChIInChI=1S/C16H15NOS/c1-13(18)16(12-17,14-6-3-2-4-7-14)10-9-15-8-5-11-19-15/h2-8,11H,9-10H2,1H3
InChIKeyVGBYADDWMXNVEF-UHFFFAOYSA-N
XLogP3.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
CID 115481319
2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
N-[dimethoxy(phenyl)methyl]-4-thiophen-2-ylbutanamide
CID 118472387
2-phenyl-2-(thiophen-2-ylmethyl)propane-1,3-diol
CID 79450575
N-(2-hydroxy-2-phenylpropyl)-2-thiophen-2-ylacetamide
CID 110663974
(2R)-2-acetyl-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-phenylpentanenitrile
CID 139909933
4-(2-thiophen-2-ylethyl)heptan-4-ol
CID 114865888
2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile
CID 65248968
methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
CID 14256071
N-cyano-N-methyl-2-thiophen-2-ylacetamide
CID 131201372
2-(4-methylphenyl)-4-thiophen-2-ylbutan-2-ol
CID 65145168

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile?
The IUPAC name of 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile (CID 66430725) is 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile.
What is the SMILES notation for 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile?
The canonical SMILES for 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile is CC(=O)C(C#N)(CCc1cccs1)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile?
The InChIKey is VGBYADDWMXNVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-13(18)16(12-17,14-6-3-2-4-7-14)10-9-15-8-5-11-19-15/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile?
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile has a molecular weight of 269.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile is sourced from PubChem (CID 66430725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).