(2-methoxy-5-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (2-methoxy-5-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2-methoxy-5-[4-morpholinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2-methoxy-5-(morpholine-4-carbothioyl)phenyl] ester Formula: C20H19N3O8S MolecularWeight: 461.44516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=CC(=C2)C(=S)N3CCOCC3)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=CC(=C2)C(=S)N3CCOCC3)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O8S/c1-12-15(22(25)26)9-14(10-16(12)23(27)28)20(24)31-18-11-13(3-4-17(18)29-2)19(32)21-5-7-30-8-6-21/h3-4,9-11H,5-8H2,1-2H3