[5-(5-But-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 2-methylpropanoate

Details

• Internal ID: b7fcd432-faec-406a-b210-0fc8c585514c
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
• SMILES (Isomeric): CC(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
• InChI: InChI=1S/C17H16O2S2/c1-4-5-6-13-7-9-15(20-13)16-10-8-14(21-16)11-19-17(18)12(2)3/h4,7-10,12H,1,11H2,2-3H3
• InChI Key: UWPHJKSPROJKNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂S₂
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.05917210 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 5.00

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	94.89%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.93%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.91%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 163033214
• LOTUS: LTS0205040
• wikiData: Q105280481