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

Systemtic Name: methyl 4-[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)thio]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C22H19N5O3S MolecularWeight: 433.48296

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H19N5O3S/c1-30-22(29)16-9-7-15(8-10-16)11-23-19(28)13-31-21-18-12-26-27(20(18)24-14-25-21)17-5-3-2-4-6-17/h2-10,12,14H,11,13H2,1H3,(H,23,28)