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

Systemtic Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-[1-(2-furylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-[1-(2-furfuryl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester Formula: C26H22N2O6S MolecularWeight: 490.52768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C26H22N2O6S/c1-17-13-22(18(2)27(17)15-20-7-6-12-33-20)24(29)16-34-26(30)19-10-11-25(23(14-19)28(31)32)35-21-8-4-3-5-9-21/h3-14H,15-16H2,1-2H3