2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]furan

Details

• Internal ID: 2545a76d-c743-4108-9f0a-47733ab0375d
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-[(E)-4-thiophen-2-ylbut-1-en-3-ynyl]furan
• SMILES (Canonical): C1=COC(=C1)C=CC#CC2=CC=CS2
• SMILES (Isomeric): C1=COC(=C1)/C=C/C#CC2=CC=CS2
• InChI: InChI=1S/C12H8OS/c1(5-11-6-3-9-13-11)2-7-12-8-4-10-14-12/h1,3-6,8-10H/b5-1+
• InChI Key: HAKDYPJVGUKNJQ-ORCRQEGFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈OS
• Molecular Weight: 200.26 g/mol
• Exact Mass: 200.02958605 g/mol
• Topological Polar Surface Area (TPSA): 41.40 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.15%	91.11%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	89.81%	96.42%
CHEMBL221	P23219	Cyclooxygenase-1	87.79%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	84.69%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.60%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.42%	94.73%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 12811065
• LOTUS: LTS0123777
• wikiData: Q105024925