[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate

Systemtic Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate Openeye Name: [2-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-oxo-ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-nitrobenzoic acid [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate Traditional Name: 3-methyl-2-nitro-benzoic acid [2-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CS3)C

Isomeric SMILES

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CS3)C

InChI

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