[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-keto-ethyl] ester Formula: C22H26N2O7S MolecularWeight: 462.51604

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])OCC

InChI

InChI=1S/C22H26N2O7S/c1-4-29-18-8-6-15(12-19(18)30-5-2)10-11-23-21(25)14-31-22(26)16-7-9-20(32-3)17(13-16)24(27)28/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)