N-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

Systemtic Name: N-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide Openeye Name: N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-3-(4-methoxyphenyl)prop-2-enamide CAS Name: N-[4-cyano-3-(phenylmethylthio)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-2-propenamide IUPAC Name: N-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-3-(4-methoxyphenyl)prop-2-enamide Traditional Name: N-[3-(benzylthio)-4-cyano-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)acrylamide Formula: C21H18N4O2S MolecularWeight: 390.45822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18N4O2S/c1-27-17-10-7-15(8-11-17)9-12-19(26)23-20-18(13-22)21(25-24-20)28-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H2,23,24,25,26)