4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile

C17H16N2O2S — CID 17435386

IUPAC4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C17H16N2O2S/c18-11-13-5-7-14(8-6-13)21-12-17(20)19-9-1-3-15(19)16-4-2-10-22-16/h2,4-8,10,15H,1,3,9,12H2
InChIKeyOYBPFXROUUUIMP-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile

4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile (PubChem CID 17435386) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
PubChem CID17435386
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCCC2c2cccs2)cc1
InChIInChI=1S/C17H16N2O2S/c18-11-13-5-7-14(8-6-13)21-12-17(20)19-9-1-3-15(19)16-4-2-10-22-16/h2,4-8,10,15H,1,3,9,12H2
InChIKeyOYBPFXROUUUIMP-UHFFFAOYSA-N
XLogP3.36
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]oxybenzonitrile
CID 51152868
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
2-(2-iodophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43075476
2-(2-phenylphenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 84870635
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 86978365
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile (CID 17435386) is 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCCC2c2cccs2)cc1.
What is the InChIKey of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile?
The InChIKey is OYBPFXROUUUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c18-11-13-5-7-14(8-6-13)21-12-17(20)19-9-1-3-15(19)16-4-2-10-22-16/h2,4-8,10,15H,1,3,9,12H2.
What are the key properties of 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile?
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 17435386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).