4,5-dimethoxy-2-[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanoylamino]benzoic acid

Systemtic Name: 4,5-dimethoxy-2-[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanoylamino]benzoic acid Openeye Name: 4,5-dimethoxy-2-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid CAS Name: 4,5-dimethoxy-2-[[1-oxo-2-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)thio]ethyl]amino]benzoic acid IUPAC Name: 4,5-dimethoxy-2-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid Traditional Name: 4,5-dimethoxy-2-[[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)thio]acetyl]amino]benzoic acid Formula: C22H19N5O5S MolecularWeight: 465.48176

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)O)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=CC=C4)OC

InChI

InChI=1S/C22H19N5O5S/c1-31-17-8-14(22(29)30)16(9-18(17)32-2)26-19(28)11-33-21-15-10-25-27(20(15)23-12-24-21)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,28)(H,29,30)