[2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-(4-aminocarbonyl-2-nitro-phenyl)sulfanylethanoate

Systemtic Name: [2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-(4-aminocarbonyl-2-nitro-phenyl)sulfanylethanoate Openeye Name: [2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 2-(4-carbamoyl-2-nitro-phenyl)sulfanylacetate CAS Name: 2-[(4-carbamoyl-2-nitrophenyl)thio]acetic acid [2-[1-(3-methoxypropyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate Traditional Name: 2-[(4-carbamoyl-2-nitro-phenyl)thio]acetic acid [2-keto-2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester Formula: C21H25N3O7S MolecularWeight: 463.5041

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCCOC)C)C(=O)COC(=O)CSC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCCOC)C)C(=O)COC(=O)CSC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O7S/c1-13-9-16(14(2)23(13)7-4-8-30-3)18(25)11-31-20(26)12-32-19-6-5-15(21(22)27)10-17(19)24(28)29/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,22,27)