[(2R)-1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O5S/c1-14(19(24)22(12-6-11-21)16-7-4-3-5-8-16)28-20(25)15-9-10-18(29-2)17(13-15)23(26)27/h3-5,7-10,13-14H,6,12H2,1-2H3/t14-/m1/s1