[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-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] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H21N3O5S MolecularWeight: 427.47354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O5S/c1-13-9-17(14(2)23(13)11-16-5-4-8-30-16)20(25)12-29-21(26)15-6-7-18(22-3)19(10-15)24(27)28/h4-10,22H,11-12H2,1-3H3