(phenylmethyl) 2-ethanoylsulfanyl-4-methyl-3-phenyl-1-propanoyl-1,2,4-triazinane-6-carboxylate

Systemtic Name: (phenylmethyl) 2-ethanoylsulfanyl-4-methyl-3-phenyl-1-propanoyl-1,2,4-triazinane-6-carboxylate Openeye Name: benzyl 2-acetylsulfanyl-4-methyl-3-phenyl-1-propanoyl-1,2,4-triazinane-6-carboxylate CAS Name: 2-(acetylthio)-4-methyl-1-(1-oxopropyl)-3-phenyl-1,2,4-triazinane-6-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 2-acetylsulfanyl-4-methyl-3-phenyl-1-propanoyl-1,2,4-triazinane-6-carboxylate Traditional Name: 2-(acetylthio)-4-methyl-3-phenyl-1-propionyl-1,2,4-triazinane-6-carboxylic acid benzyl ester Formula: C23H27N3O4S MolecularWeight: 441.54318

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1C(CN(C(N1SC(=O)C)C2=CC=CC=C2)C)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCC(=O)N1C(CN(C(N1SC(=O)C)C2=CC=CC=C2)C)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H27N3O4S/c1-4-21(28)25-20(23(29)30-16-18-11-7-5-8-12-18)15-24(3)22(26(25)31-17(2)27)19-13-9-6-10-14-19/h5-14,20,22H,4,15-16H2,1-3H3