[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate CAS Name: 4-(5-methyl-1-pyrazolyl)benzoic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate Traditional Name: 4-(5-methylpyrazol-1-yl)benzoic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NCCCSC3=CC=CC=C3

Isomeric SMILES

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NCCCSC3=CC=CC=C3

InChI

InChI=1S/C22H23N3O3S/c1-17-12-14-24-25(17)19-10-8-18(9-11-19)22(27)28-16-21(26)23-13-5-15-29-20-6-3-2-4-7-20/h2-4,6-12,14H,5,13,15-16H2,1H3,(H,23,26)