(2,6-dimethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 3,5-dinitrobenzoate

Systemtic Name: (2,6-dimethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 3,5-dinitrobenzoate Openeye Name: [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [2,6-dimethoxy-4-[4-morpholinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] ester Formula: C20H19N3O9S MolecularWeight: 477.44456

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC)C(=S)N3CCOCC3

Isomeric SMILES

COC1=CC(=CC(=C1OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC)C(=S)N3CCOCC3

InChI

InChI=1S/C20H19N3O9S/c1-29-16-9-12(19(33)21-3-5-31-6-4-21)10-17(30-2)18(16)32-20(24)13-7-14(22(25)26)11-15(8-13)23(27)28/h7-11H,3-6H2,1-2H3