2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile

C12H12N2OS — CID 2806448

IUPAC2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccs1)C(=O)N1CCCC1
InChIInChI=1S/C12H12N2OS/c13-9-10(8-11-4-3-7-16-11)12(15)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6H2
InChIKeyBQNAJHCQRYNJAQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.28
Rot. Bonds2

About 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile

2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 2806448) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID2806448
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccs1)C(=O)N1CCCC1
InChIInChI=1S/C12H12N2OS/c13-9-10(8-11-4-3-7-16-11)12(15)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6H2
InChIKeyBQNAJHCQRYNJAQ-UHFFFAOYSA-N
XLogP2.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-Thienyl)acryloyl]piperidine
CID 896101
(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
(2E)-2-(morpholin-4-ylcarbonyl)-3-(thiophen-2-yl)prop-2-enenitrile
CID 5714117
1-{[(Thien-2-ylmethyl)thio]acetyl}pyrrolidine
CID 3240804
(E)-N,N-diethyl-3-thiophen-2-ylprop-2-enamide
CID 2313985
2-[(5Z)-5-[(Z)-2-cyano-3-thiophen-2-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76335424
2-(Morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
CID 2806449
1-[2-(Thiophen-2-yl)ethyl]-1h-pyrrole-2,5-dione
CID 2732264
(5E)-3-allyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1886131
3-Ethyl-5-(2-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 2189097
(2Z)-3-oxo-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 2467940
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 16250983

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile (CID 2806448) is 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1cccs1)C(=O)N1CCCC1.
What is the InChIKey of 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is BQNAJHCQRYNJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c13-9-10(8-11-4-3-7-16-11)12(15)14-5-1-2-6-14/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 232.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 2806448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).