N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide

Details

• Internal ID: 96bdd50a-3b00-4607-99b3-efce25e193c1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide
• SMILES (Canonical): CSCCNC(=O)C=CC1=CC=CC=C1
• SMILES (Isomeric): CSCCNC(=O)C=CC1=CC=CC=C1
• InChI: InChI=1S/C12H15NOS/c1-15-10-9-13-12(14)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,13,14)
• InChI Key: CZPFYRXMRFHCLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NOS
• Molecular Weight: 221.32 g/mol
• Exact Mass: 221.08743528 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30

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
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.76%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.15%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.07%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL5028	O14672	ADAM10	82.35%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%

Plants that contains it

• Glycosmis cyanocarpa
• Glycosmis mauritiana

Cross-Links

• PubChem: 73826511
• LOTUS: LTS0117763
• wikiData: Q104972961