N-[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]-3-ethanoyl-benzamide

Systemtic Name: N-[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]-3-ethanoyl-benzamide Openeye Name: 3-acetyl-N-[1-(benzylsulfanylmethyl)-2-(cyanomethylamino)-2-oxo-ethyl]benzamide CAS Name: 3-acetyl-N-[1-(cyanomethylamino)-1-oxo-3-(phenylmethylthio)propan-2-yl]benzamide IUPAC Name: 3-acetyl-N-[3-benzylsulfanyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide Traditional Name: 3-acetyl-N-[1-[(benzylthio)methyl]-2-(cyanomethylamino)-2-keto-ethyl]benzamide Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)NCC#N

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)NCC#N

InChI

InChI=1S/C21H21N3O3S/c1-15(25)17-8-5-9-18(12-17)20(26)24-19(21(27)23-11-10-22)14-28-13-16-6-3-2-4-7-16/h2-9,12,19H,11,13-14H2,1H3,(H,23,27)(H,24,26)