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

Systemtic Name: [2-oxidanylidene-2-(pentylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(pentylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-(pentylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(amylamino)-2-keto-ethyl] ester Formula: C15H20N2O5S MolecularWeight: 340.3947

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H20N2O5S/c1-3-4-5-8-16-14(18)10-22-15(19)11-6-7-13(23-2)12(9-11)17(20)21/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,18)