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

Systemtic Name: methyl 3-[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanoylamino]benzoate Openeye Name: methyl 3-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate CAS Name: 3-[[1-oxo-2-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate Traditional Name: 3-[[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=C1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4

Isomeric SMILES

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

InChI

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