(2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 2-nitrobenzoate

Systemtic Name: (2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 2-nitrobenzoate Openeye Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate CAS Name: 2-nitrobenzoic acid [2,6-dimethoxy-4-[1-pyrrolidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])OC)C(=S)N3CCCC3

Isomeric SMILES

COC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])OC)C(=S)N3CCCC3

InChI

InChI=1S/C20H20N2O6S/c1-26-16-11-13(19(29)21-9-5-6-10-21)12-17(27-2)18(16)28-20(23)14-7-3-4-8-15(14)22(24)25/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3