(E)-N-(2-hydroxyethyl)-3-[(S)-methylsulfinyl]prop-2-enamide

Details

• Internal ID: bacb325d-bc7e-49bd-b41d-197e42eafcd4
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: (E)-N-(2-hydroxyethyl)-3-[(S)-methylsulfinyl]prop-2-enamide
• SMILES (Canonical): CS(=O)C=CC(=O)NCCO
• SMILES (Isomeric): C[S@](=O)/C=C/C(=O)NCCO
• InChI: InChI=1S/C6H11NO3S/c1-11(10)5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+/t11-/m0/s1
• InChI Key: LBGAGBWSXXFWGZ-DGXRNCNBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₃S
• Molecular Weight: 177.22 g/mol
• Exact Mass: 177.04596439 g/mol
• Topological Polar Surface Area (TPSA): 85.60 Ų
• XlogP: -1.80

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
CHEMBL4040	P28482	MAP kinase ERK2	95.56%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.68%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.94%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%

Plants that contains it

• Clinacanthus nutans
• Entada phaseoloides

Cross-Links

• PubChem: 162888382
• LOTUS: LTS0199665
• wikiData: Q105149240