5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde

Details

• Internal ID: 2594ddd6-1431-4841-9c02-ede87a6543a7
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: 5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde
• SMILES (Canonical): C1=COC(=C1)C=CC#CC2=CC=C(S2)C=O
• SMILES (Isomeric): C1=COC(=C1)C=CC#CC2=CC=C(S2)C=O
• InChI: InChI=1S/C13H8O2S/c14-10-13-8-7-12(16-13)6-2-1-4-11-5-3-9-15-11/h1,3-5,7-10H
• InChI Key: KPHSAOBSOKJLEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₂S
• Molecular Weight: 228.27 g/mol
• Exact Mass: 228.02450067 g/mol
• Topological Polar Surface Area (TPSA): 58.40 Ų
• XlogP: 3.20

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
CHEMBL1951	P21397	Monoamine oxidase A	95.11%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.51%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.38%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	84.09%	94.73%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	82.57%	95.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 162926166
• LOTUS: LTS0221370
• wikiData: Q105144205