4-[5-[5-(Acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate

Details

• Internal ID: bb2fbb0d-b561-434a-b53a-ef48d6cd37c7
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 4-[5-[5-(acetyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl acetate
• InChI: InChI=1S/C17H16O4S2/c1-12(18)20-10-4-3-5-14-6-8-16(22-14)17-9-7-15(23-17)11-21-13(2)19/h6-9H,4,10-11H2,1-2H3
• InChI Key: IEMWKYGHUAJMQK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄S₂
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.04900133 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.24%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.24%	94.62%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.98%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.13%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%

Plants that contains it

• Porophyllum ruderale

Cross-Links

• PubChem: 162923044
• LOTUS: LTS0147724
• wikiData: Q105111859