[(2S)-1-oxidanylidene-1-[(2-propan-2-ylphenyl)amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1C(C)C)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O5S/c1-12(2)16-6-4-5-7-17(16)22-20(24)13(3)28-21(25)19-11-14-10-15(23(26)27)8-9-18(14)29-19/h4-13H,1-3H3,(H,22,24)/t13-/m0/s1