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

Systemtic Name: [2-(cyclopropylamino)-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-(cyclopropylamino)-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester IUPAC Name: [2-(cyclopropylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-(cyclopropylamino)-2-keto-ethyl] ester Formula: C17H22N2O5S MolecularWeight: 366.43198

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2CC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2CC2)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O5S/c1-11(2)7-8-25-15-6-3-12(9-14(15)19(22)23)17(21)24-10-16(20)18-13-4-5-13/h3,6,9,11,13H,4-5,7-8,10H2,1-2H3,(H,18,20)