(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione

C13H15NO2S — CID 58822019

IUPAC(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione
SMILESCCCCN1C(=O)C/C(=C\c2cccs2)C1=O
InChIInChI=1S/C13H15NO2S/c1-2-3-6-14-12(15)9-10(13(14)16)8-11-5-4-7-17-11/h4-5,7-8H,2-3,6,9H2,1H3/b10-8+
InChIKeyBZVIICBMOKKGDP-CSKARUKUSA-N
MW249.34 g/mol
LogP2.69
Rot. Bonds4

About (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione

(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione (PubChem CID 58822019) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione
PubChem CID58822019
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione
SMILESCCCCN1C(=O)C/C(=C\c2cccs2)C1=O
InChIInChI=1S/C13H15NO2S/c1-2-3-6-14-12(15)9-10(13(14)16)8-11-5-4-7-17-11/h4-5,7-8H,2-3,6,9H2,1H3/b10-8+
InChIKeyBZVIICBMOKKGDP-CSKARUKUSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyto9G3
CID 2732031
(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
1-{[(Thien-2-ylmethyl)thio]acetyl}pyrrolidine
CID 3240804
4-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 1202260
(E)-N,N-diethyl-3-thiophen-2-ylprop-2-enamide
CID 2313985
1-(2,2-dimethylpropanoyl)-3-[(E)-3-thiophen-2-ylprop-2-enoyl]imidazolidin-2-one
CID 162656203
1-[2-(Thiophen-2-yl)ethyl]-1h-pyrrole-2,5-dione
CID 2732264
3-Methyl-1-(2-thiophen-2-ylethyl)pyrrolidine-2,5-dione
CID 13455290
(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370701
Ethyl 4-[4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoate
CID 1584587
3-Allyl-5-[(5-ethyl-2-thienyl)methylene]-1,3-thiazolidine-2,4-dione
CID 1235622
(5E)-3-allyl-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1886131

Frequently Asked Questions

What is the IUPAC name of (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione (CID 58822019) is (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione is CCCCN1C(=O)C/C(=C\c2cccs2)C1=O.
What is the InChIKey of (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione?
The InChIKey is BZVIICBMOKKGDP-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-3-6-14-12(15)9-10(13(14)16)8-11-5-4-7-17-11/h4-5,7-8H,2-3,6,9H2,1H3/b10-8+.
What are the key properties of (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione?
(3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione has a molecular weight of 249.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-butyl-3-(thiophen-2-ylmethylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 58822019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).