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

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C17H14N4O5S MolecularWeight: 386.38186

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1[N+](=O)[O-])C=C(S2)C(=O)OCC(=O)N(CCC#N)CCC#N

Isomeric SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C=C(S2)C(=O)OCC(=O)N(CCC#N)CCC#N

InChI

InChI=1S/C17H14N4O5S/c18-5-1-7-20(8-2-6-19)16(22)11-26-17(23)15-10-12-9-13(21(24)25)3-4-14(12)27-15/h3-4,9-10H,1-2,7-8,11H2