diethyl 2-[(3,5-dinitro-2-propan-2-ylsulfanylcarbonyl-phenyl)amino]-2-propan-2-ylsulfanyl-propanedioate

Systemtic Name: diethyl 2-[(3,5-dinitro-2-propan-2-ylsulfanylcarbonyl-phenyl)amino]-2-propan-2-ylsulfanyl-propanedioate Openeye Name: diethyl 2-isopropylsulfanyl-2-(2-isopropylsulfanylcarbonyl-3,5-dinitro-anilino)propanedioate CAS Name: 2-[3,5-dinitro-2-[oxo-(propan-2-ylthio)methyl]anilino]-2-(propan-2-ylthio)propanedioic acid diethyl ester IUPAC Name: diethyl 2-(3,5-dinitro-2-propan-2-ylsulfanylcarbonylanilino)-2-propan-2-ylsulfanylpropanedioate Traditional Name: 2-(isopropylthio)-2-[2-(isopropylthio)carbonyl-3,5-dinitro-anilino]malonic acid diethyl ester Formula: C20H27N3O9S2 MolecularWeight: 517.57308

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(=O)OCC)(NC1=CC(=CC(=C1C(=O)SC(C)C)[N+](=O)[O-])[N+](=O)[O-])SC(C)C

Isomeric SMILES

CCOC(=O)C(C(=O)OCC)(NC1=CC(=CC(=C1C(=O)SC(C)C)[N+](=O)[O-])[N+](=O)[O-])SC(C)C

InChI

InChI=1S/C20H27N3O9S2/c1-7-31-18(25)20(34-12(5)6,19(26)32-8-2)21-14-9-13(22(27)28)10-15(23(29)30)16(14)17(24)33-11(3)4/h9-12,21H,7-8H2,1-6H3