[5-(5-Thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylpropanoate

Details

• Internal ID: 5151c762-52d3-4a79-91ae-f75176fdceda
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
• SMILES (Isomeric): CC(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
• InChI: InChI=1S/C17H16O2S3/c1-11(2)17(18)19-10-12-5-6-15(21-12)16-8-7-14(22-16)13-4-3-9-20-13/h3-9,11H,10H2,1-2H3
• InChI Key: SMZQYMVRMWFMGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂S₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.03124327 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 5.10

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	96.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	89.49%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.02%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.95%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.84%	90.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.27%	85.31%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 85772268
• LOTUS: LTS0155288
• wikiData: Q105256261