[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 5-nitrothiophene-2-carboxylate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 5-nitrothiophene-2-carboxylate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C16H15NO5S MolecularWeight: 333.359

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C2=CC=C(S2)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC=C(S2)[N+](=O)[O-])C

InChI

InChI=1S/C16H15NO5S/c1-9-4-5-12(8-10(9)2)15(18)11(3)22-16(19)13-6-7-14(23-13)17(20)21/h4-8,11H,1-3H3/t11-/m0/s1