[2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-(4-methyl-3-nitro-anilino)-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-(4-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-keto-2-(4-methyl-3-nitro-anilino)ethyl] ester Formula: C18H13N3O7S MolecularWeight: 415.37672

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H13N3O7S/c1-10-2-3-12(8-14(10)21(26)27)19-17(22)9-28-18(23)16-7-11-6-13(20(24)25)4-5-15(11)29-16/h2-8H,9H2,1H3,(H,19,22)