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

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C20H15N3O5S MolecularWeight: 409.4152

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H15N3O5S/c21-9-4-10-22(15-5-2-1-3-6-15)19(24)13-28-20(25)18-12-14-11-16(23(26)27)7-8-17(14)29-18/h1-3,5-8,11-12H,4,10,13H2