4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile

C16H14N2OS — CID 131703865

IUPAC4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(c3ccsc3)C2)cc1
InChIInChI=1S/C16H14N2OS/c17-9-12-1-3-13(4-2-12)16(19)18-7-5-14(10-18)15-6-8-20-11-15/h1-4,6,8,11,14H,5,7,10H2
InChIKeyFWHBEWWSFBSQDK-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.25
Rot. Bonds2

About 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile

4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile (PubChem CID 131703865) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile
PubChem CID131703865
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(c3ccsc3)C2)cc1
InChIInChI=1S/C16H14N2OS/c17-9-12-1-3-13(4-2-12)16(19)18-7-5-14(10-18)15-6-8-20-11-15/h1-4,6,8,11,14H,5,7,10H2
InChIKeyFWHBEWWSFBSQDK-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522383
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
CID 24794508
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile
CID 121150315
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
N-(oxan-4-yl)-3-thiophen-3-ylpyrrolidine-1-carboxamide
CID 131702845
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268

Frequently Asked Questions

What is the IUPAC name of 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile?
The IUPAC name of 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile (CID 131703865) is 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCC(c3ccsc3)C2)cc1.
What is the InChIKey of 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile?
The InChIKey is FWHBEWWSFBSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-9-12-1-3-13(4-2-12)16(19)18-7-5-14(10-18)15-6-8-20-11-15/h1-4,6,8,11,14H,5,7,10H2.
What are the key properties of 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile?
4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 131703865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).