[2-(3-ethylpent-1-yn-3-ylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(3-ethylpent-1-yn-3-ylamino)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(1,1-diethylprop-2-ynylamino)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(1,1-diethylprop-2-ynylamino)-2-keto-ethyl] ester Formula: C17H20N2O5S MolecularWeight: 364.4161

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

Isomeric SMILES

CCC(CC)(C#C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC)[N+](=O)[O-]

InChI

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