methyl 3-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate

Systemtic Name: methyl 3-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate Openeye Name: methyl 3-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate CAS Name: 3-[oxo-[3-[(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)methyl]anilino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate Traditional Name: 3-[[3-[(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)methyl]phenyl]carbamoyl]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)C(=O)NC2=CC=CC(=C2)CSC3=NC=NC4=C3C=NN4

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)CSC3=NC=NC4=C3C=NN4

InChI

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