methyl 3-nitro-5-[2-(phenylmethylsulfanyl)ethylcarbamoyl]benzoate

Systemtic Name: methyl 3-nitro-5-[2-(phenylmethylsulfanyl)ethylcarbamoyl]benzoate Openeye Name: methyl 3-(2-benzylsulfanylethylcarbamoyl)-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[2-(phenylmethylthio)ethylamino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-(2-benzylsulfanylethylcarbamoyl)-5-nitrobenzoate Traditional Name: 3-[2-(benzylthio)ethylcarbamoyl]-5-nitro-benzoic acid methyl ester Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)NCCSCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O5S/c1-25-18(22)15-9-14(10-16(11-15)20(23)24)17(21)19-7-8-26-12-13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3,(H,19,21)