methyl 2-[[2,4-dinitro-6-(phenylmethylsulfanyl)phenyl]carbonylamino]ethanoate

Systemtic Name: methyl 2-[[2,4-dinitro-6-(phenylmethylsulfanyl)phenyl]carbonylamino]ethanoate Openeye Name: methyl 2-[(2-benzylsulfanyl-4,6-dinitro-benzoyl)amino]acetate CAS Name: 2-[[[2,4-dinitro-6-(phenylmethylthio)phenyl]-oxomethyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[(2-benzylsulfanyl-4,6-dinitrobenzoyl)amino]acetate Traditional Name: 2-[[2-(benzylthio)-4,6-dinitro-benzoyl]amino]acetic acid methyl ester Formula: C17H15N3O7S MolecularWeight: 405.3819

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CNC(=O)C1=C(C=C(C=C1SCC2=CC=CC=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)CNC(=O)C1=C(C=C(C=C1SCC2=CC=CC=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H15N3O7S/c1-27-15(21)9-18-17(22)16-13(20(25)26)7-12(19(23)24)8-14(16)28-10-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,18,22)