N-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-3,4-dimethoxy-benzamide

Systemtic Name: N-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-3,4-dimethoxy-benzamide Openeye Name: N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-3,4-dimethoxy-benzamide CAS Name: N-[4-cyano-3-(phenylmethylthio)-1H-pyrazol-5-yl]-3,4-dimethoxybenzamide IUPAC Name: N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-3,4-dimethoxybenzamide Traditional Name: N-[3-(benzylthio)-4-cyano-1H-pyrazol-5-yl]-3,4-dimethoxy-benzamide Formula: C20H18N4O3S MolecularWeight: 394.44692

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC2=C(C(=NN2)SCC3=CC=CC=C3)C#N)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC2=C(C(=NN2)SCC3=CC=CC=C3)C#N)OC

InChI

InChI=1S/C20H18N4O3S/c1-26-16-9-8-14(10-17(16)27-2)19(25)22-18-15(11-21)20(24-23-18)28-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H2,22,23,24,25)