S-[4-[[2-[(4-ethanoylsulfanyl-3-oxidanylidene-butanoyl)amino]-3-(4-nitrophenyl)propyl]amino]-2,4-bis(oxidanylidene)butyl] ethanethioate

Systemtic Name: S-[4-[[2-[(4-ethanoylsulfanyl-3-oxidanylidene-butanoyl)amino]-3-(4-nitrophenyl)propyl]amino]-2,4-bis(oxidanylidene)butyl] ethanethioate Openeye Name: S-[4-[[2-[(4-acetylsulfanyl-3-oxo-butanoyl)amino]-3-(4-nitrophenyl)propyl]amino]-2,4-dioxo-butyl] ethanethioate CAS Name: ethanethioic acid S-[4-[[2-[[4-(acetylthio)-1,3-dioxobutyl]amino]-3-(4-nitrophenyl)propyl]amino]-2,4-dioxobutyl] ester IUPAC Name: S-[4-[[2-[(4-acetylsulfanyl-3-oxobutanoyl)amino]-3-(4-nitrophenyl)propyl]amino]-2,4-dioxobutyl] ethanethioate Traditional Name: ethanethioic acid S-[4-[[2-[[4-(acetylthio)-3-keto-butanoyl]amino]-3-(4-nitrophenyl)propyl]amino]-2,4-diketo-butyl] ester Formula: C21H25N3O8S2 MolecularWeight: 511.5685

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(=O)CC(=O)NCC(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CC(=O)CSC(=O)C

Isomeric SMILES

CC(=O)SCC(=O)CC(=O)NCC(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CC(=O)CSC(=O)C

InChI

InChI=1S/C21H25N3O8S2/c1-13(25)33-11-18(27)8-20(29)22-10-16(7-15-3-5-17(6-4-15)24(31)32)23-21(30)9-19(28)12-34-14(2)26/h3-6,16H,7-12H2,1-2H3,(H,22,29)(H,23,30)