[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-nitrobenzoate

Systemtic Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-nitrobenzoate Openeye Name: [2-[2,5-dimethyl-1-[2-(2-thienyl)ethyl]pyrrol-3-yl]-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-[2,5-dimethyl-1-[2-(2-thienyl)ethyl]pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H20N2O5S MolecularWeight: 412.4589

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)COC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CS2)C)C(=O)COC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N2O5S/c1-14-11-19(15(2)22(14)9-8-18-7-4-10-29-18)20(24)13-28-21(25)16-5-3-6-17(12-16)23(26)27/h3-7,10-12H,8-9,13H2,1-2H3