(E)-5-thiophen-2-ylpent-2-en-4-ynal

Details

• Internal ID: b541fa36-1fe7-4cb3-898a-af2c948a3eca
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (E)-5-thiophen-2-ylpent-2-en-4-ynal
• SMILES (Canonical): C1=CSC(=C1)C#CC=CC=O
• SMILES (Isomeric): C1=CSC(=C1)C#C/C=C/C=O
• InChI: InChI=1S/C9H6OS/c10-7-3-1-2-5-9-6-4-8-11-9/h1,3-4,6-8H/b3-1+
• InChI Key: MRZXBSPQNSHGCI-HNQUOIGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆OS
• Molecular Weight: 162.21 g/mol
• Exact Mass: 162.01393598 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.36%	96.42%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.70%	85.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.07%	98.95%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	82.21%	81.58%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.38%	96.47%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.59%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.40%	94.23%

Plants that contains it

• Cota tinctoria

Cross-Links

• PubChem: 14434944
• LOTUS: LTS0203099
• wikiData: Q105171024