[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C17H20N2O5S MolecularWeight: 364.4161

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC#C)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC#C)[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O5S/c1-4-8-18-16(20)11-24-17(21)13-5-6-15(14(10-13)19(22)23)25-9-7-12(2)3/h1,5-6,10,12H,7-9,11H2,2-3H3,(H,18,20)