methyl 4-[[2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[[4-(1-pyrazolyl)phenyl]methylthio]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(4-pyrazol-1-ylbenzyl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSCC2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSCC2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C21H21N3O3S/c1-27-21(26)18-7-3-16(4-8-18)13-22-20(25)15-28-14-17-5-9-19(10-6-17)24-12-2-11-23-24/h2-12H,13-15H2,1H3,(H,22,25)