5-(4-ethylphenyl)-6-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-one

Systemtic Name: 5-(4-ethylphenyl)-6-[2-(3-nitrophenyl)-2-oxidanylidene-ethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-one Openeye Name: 5-(4-ethylphenyl)-6-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-one CAS Name: 5-(4-ethylphenyl)-6-[[2-(3-nitrophenyl)-2-oxoethyl]thio]-1H-pyrazolo[3,4-d]pyrimidin-4-one IUPAC Name: 5-(4-ethylphenyl)-6-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-one Traditional Name: 5-(4-ethylphenyl)-6-[[2-keto-2-(3-nitrophenyl)ethyl]thio]-1H-pyrazolo[3,4-d]pyrimidin-4-one Formula: C21H17N5O4S MolecularWeight: 435.45578

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)N2C(=O)C3=C(NN=C3)N=C2SCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)N2C(=O)C3=C(NN=C3)N=C2SCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O4S/c1-2-13-6-8-15(9-7-13)25-20(28)17-11-22-24-19(17)23-21(25)31-12-18(27)14-4-3-5-16(10-14)26(29)30/h3-11H,2,12H2,1H3,(H,22,24)