phenethyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-methyl-3-(1-oxopropylamino)anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(2-methyl-3-propionamido-phenyl)thiocarbamoylamino]butyric acid phenethyl ester Formula: C23H27N3O4S MolecularWeight: 441.54318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=C(C(=CC=C1)NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2)C

Isomeric SMILES

CCC(=O)NC1=C(C(=CC=C1)NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2)C

InChI

InChI=1S/C23H27N3O4S/c1-3-20(27)24-18-10-7-11-19(16(18)2)25-23(31)26-21(28)12-13-22(29)30-15-14-17-8-5-4-6-9-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)(H2,25,26,28,31)