[2-(3-methoxypropylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(3-methoxypropylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(3-methoxypropylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(3-methoxypropylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methoxypropylamino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(3-methoxypropylamino)ethyl] ester Formula: C14H18N2O6S MolecularWeight: 342.36752

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Descriptors Computed from Structure

Canonical SMILES:

COCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

COCCCNC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

InChI=1S/C14H18N2O6S/c1-21-7-3-6-15-13(17)9-22-14(18)10-4-5-12(23-2)11(8-10)16(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,17)