2-cyano-5-methoxy-N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

Systemtic Name: 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide Openeye Name: 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide CAS Name: 2-cyano-5-methoxy-N-[3-[(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)methyl]phenyl]benzamide IUPAC Name: 2-cyano-5-methoxy-N-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide Traditional Name: 2-cyano-5-methoxy-N-[3-[(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)methyl]phenyl]benzamide Formula: C21H16N6O2S MolecularWeight: 416.45574

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C#N)C(=O)NC2=CC=CC(=C2)CSC3=NC=NC4=C3C=NN4

Isomeric SMILES

COC1=CC(=C(C=C1)C#N)C(=O)NC2=CC=CC(=C2)CSC3=NC=NC4=C3C=NN4

InChI

InChI=1S/C21H16N6O2S/c1-29-16-6-5-14(9-22)17(8-16)20(28)26-15-4-2-3-13(7-15)11-30-21-18-10-25-27-19(18)23-12-24-21/h2-8,10,12H,11H2,1H3,(H,26,28)(H,23,24,25,27)