[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C18H18N2O6S MolecularWeight: 390.41032

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O6S/c1-11(2)9-16(22)19-13-5-3-12(4-6-13)14(21)10-26-18(23)15-7-8-17(27-15)20(24)25/h3-8,11H,9-10H2,1-2H3,(H,19,22)