1-(azepan-1-yl)-2-(3-prop-2-enoxyphenyl)-2-(4-sulfanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone

Systemtic Name: 1-(azepan-1-yl)-2-(3-prop-2-enoxyphenyl)-2-(4-sulfanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone Openeye Name: 2-(3-allyloxyphenyl)-1-(azepan-1-yl)-2-(4-thioxo-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone CAS Name: 1-(1-azepanyl)-2-(3-prop-2-enoxyphenyl)-2-(4-sulfanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone IUPAC Name: 1-(azepan-1-yl)-2-(3-prop-2-enoxyphenyl)-2-(4-sulfanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone Traditional Name: 2-(3-allyloxyphenyl)-1-(azepan-1-yl)-2-(4-thioxo-1H-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC1=CC=CC(=C1)C(C(=O)N2CCCCCC2)N3C=NC4=C(C3=S)C=NN4

Isomeric SMILES

C=CCOC1=CC=CC(=C1)C(C(=O)N2CCCCCC2)N3C=NC4=C(C3=S)C=NN4

InChI

InChI=1S/C22H25N5O2S/c1-2-12-29-17-9-7-8-16(13-17)19(21(28)26-10-5-3-4-6-11-26)27-15-23-20-18(22(27)30)14-24-25-20/h2,7-9,13-15,19H,1,3-6,10-12H2,(H,24,25)