methyl 3-[[1-ethanoylsulfanyl-3-(2-methylphenyl)propan-2-yl]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[1-ethanoylsulfanyl-3-(2-methylphenyl)propan-2-yl]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[[1-(acetylsulfanylmethyl)-2-(o-tolyl)ethyl]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[1-(acetylthio)-3-(2-methylphenyl)propan-2-yl]amino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[1-acetylsulfanyl-3-(2-methylphenyl)propan-2-yl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[1-[(acetylthio)methyl]-2-(o-tolyl)ethyl]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CC(CSC(=O)C)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1CC(CSC(=O)C)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H22N2O6S/c1-13-6-4-5-7-15(13)9-18(12-30-14(2)24)22-20(25)16-8-17(21(26)29-3)11-19(10-16)23(27)28/h4-8,10-11,18H,9,12H2,1-3H3,(H,22,25)