[2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [2-(2-isopropyl-6-methyl-anilino)-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-(2-isopropyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N2O5S/c1-12(2)16-6-4-5-13(3)20(16)22-19(24)11-28-21(25)18-10-14-9-15(23(26)27)7-8-17(14)29-18/h4-10,12H,11H2,1-3H3,(H,22,24)