cyanomethyl 3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoate

Systemtic Name: cyanomethyl 3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoate Openeye Name: cyanomethyl 3-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoate CAS Name: 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]benzoic acid cyanomethyl ester IUPAC Name: cyanomethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate Traditional Name: 3-[[2-[(acetylthio)methyl]-3-phenyl-propanoyl]amino]benzoic acid cyanomethyl ester Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(=O)OCC#N

Isomeric SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(=O)OCC#N

InChI

InChI=1S/C21H20N2O4S/c1-15(24)28-14-18(12-16-6-3-2-4-7-16)20(25)23-19-9-5-8-17(13-19)21(26)27-11-10-22/h2-9,13,18H,11-12,14H2,1H3,(H,23,25)