[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C21H17N3O5S MolecularWeight: 423.44178

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H17N3O5S/c1-14(20(25)23(11-5-10-22)16-6-3-2-4-7-16)29-21(26)19-13-15-12-17(24(27)28)8-9-18(15)30-19/h2-4,6-9,12-14H,5,11H2,1H3