1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-ethanone

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-ethanone Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-ethanone CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)thio]ethanone IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanone Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)thio]ethanone Formula: C22H18N4O3S MolecularWeight: 418.46832

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CSC3=NC=NC4=C3C=NN4C5=CC=CC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CSC3=NC=NC4=C3C=NN4C5=CC=CC=C5)OC1

InChI

InChI=1S/C22H18N4O3S/c27-18(15-7-8-19-20(11-15)29-10-4-9-28-19)13-30-22-17-12-25-26(21(17)23-14-24-22)16-5-2-1-3-6-16/h1-3,5-8,11-12,14H,4,9-10,13H2