[2-[(2,6-diethylphenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[(2,6-diethylphenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-(2,6-diethylanilino)-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-(2,6-diethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-diethylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-(2,6-diethylanilino)-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O5S/c1-3-13-6-5-7-14(4-2)20(13)22-19(24)12-28-21(25)18-11-15-10-16(23(26)27)8-9-17(15)29-18/h5-11H,3-4,12H2,1-2H3,(H,22,24)