methyl 2-[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanoylamino]benzoate

Systemtic Name: methyl 2-[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanoylamino]benzoate Openeye Name: methyl 2-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate CAS Name: 2-[[1-oxo-2-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate Traditional Name: 2-[[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C21H17N5O3S MolecularWeight: 419.45638

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4

InChI

InChI=1S/C21H17N5O3S/c1-29-21(28)15-9-5-6-10-17(15)25-18(27)12-30-20-16-11-24-26(19(16)22-13-23-20)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,25,27)