methyl 4-[(4-oxidanylidene-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[(4-oxidanylidene-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoate Openeye Name: methyl 4-[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-oxo-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4-keto-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio]methyl]benzoic acid methyl ester Formula: C20H16N4O3S MolecularWeight: 392.43104

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NC3=C(C=NN3)C(=O)N2C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NC3=C(C=NN3)C(=O)N2C4=CC=CC=C4

InChI

InChI=1S/C20H16N4O3S/c1-27-19(26)14-9-7-13(8-10-14)12-28-20-22-17-16(11-21-23-17)18(25)24(20)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,23)