[1-[4-(2-methylpropanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

Systemtic Name: [1-[4-(2-methylpropanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate Openeye Name: [1-methyl-2-[4-(2-methylpropanoylamino)phenyl]-2-oxo-ethyl] 5-nitrobenzothiophene-2-carboxylate CAS Name: 5-nitro-1-benzothiophene-2-carboxylic acid [1-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-1-oxopropan-2-yl] ester IUPAC Name: [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate Traditional Name: 5-nitrobenzothiophene-2-carboxylic acid [2-[4-(isobutyrylamino)phenyl]-2-keto-1-methyl-ethyl] ester Formula: C22H20N2O6S MolecularWeight: 440.469

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)C(=O)NC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H20N2O6S/c1-12(2)21(26)23-16-6-4-14(5-7-16)20(25)13(3)30-22(27)19-11-15-10-17(24(28)29)8-9-18(15)31-19/h4-13H,1-3H3,(H,23,26)