[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl (Z)-2-methylbut-2-enoate

Details

• Internal ID: 0e3e97b7-6cb4-46f1-aab7-ee94d060c97c
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
• SMILES (Isomeric): C/C=C(/C)\C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
• InChI: InChI=1S/C18H16O2S3/c1-3-12(2)18(19)20-11-13-6-7-16(22-13)17-9-8-15(23-17)14-5-4-10-21-14/h3-10H,11H2,1-2H3/b12-3-
• InChI Key: VHSFAQBXEAXNTQ-BASWHVEKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₂S₃
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.03124327 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 5.30

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	95.81%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.84%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.62%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.45%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	88.24%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.37%	89.00%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 14131447
• LOTUS: LTS0071410
• wikiData: Q105286593