(2,6-dimethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate

Systemtic Name: (2,6-dimethoxy-4-morpholin-4-ylcarbothioyl-phenyl) 4-methyl-3,5-dinitro-benzoate Openeye Name: [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitro-benzoate CAS Name: 4-methyl-3,5-dinitrobenzoic acid [2,6-dimethoxy-4-[4-morpholinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methyl-3,5-dinitrobenzoate Traditional Name: 4-methyl-3,5-dinitro-benzoic acid [2,6-dimethoxy-4-(morpholine-4-carbothioyl)phenyl] ester Formula: C21H21N3O9S MolecularWeight: 491.47114

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2OC)C(=S)N3CCOCC3)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)OC2=C(C=C(C=C2OC)C(=S)N3CCOCC3)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O9S/c1-12-15(23(26)27)8-14(9-16(12)24(28)29)21(25)33-19-17(30-2)10-13(11-18(19)31-3)20(34)22-4-6-32-7-5-22/h8-11H,4-7H2,1-3H3