4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)ethanoylamino]benzoic acid

Systemtic Name: 4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)ethanoylamino]benzoic acid Openeye Name: 4-[[2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzoic acid CAS Name: 4-[[1-oxo-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)ethyl]amino]benzoic acid IUPAC Name: 4-[[2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzoic acid Traditional Name: 4-[[2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylthio)acetyl]amino]benzoic acid Formula: C14H11N5O3S MolecularWeight: 329.33384

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(=O)CSC2=NC=NC3=C2C=NN3

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NC(=O)CSC2=NC=NC3=C2C=NN3

InChI

InChI=1S/C14H11N5O3S/c20-11(18-9-3-1-8(2-4-9)14(21)22)6-23-13-10-5-17-19-12(10)15-7-16-13/h1-5,7H,6H2,(H,18,20)(H,21,22)(H,15,16,17,19)