3-[[4-(5-ethyl-3-methylsulfanyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 3-[[4-(5-ethyl-3-methylsulfanyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[4-(5-ethyl-3-methylsulfanyl-1-phenyl-pyrazol-4-yl)pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[4-[5-ethyl-3-(methylthio)-1-phenyl-4-pyrazolyl]-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[4-(5-ethyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[4-[5-ethyl-3-(methylthio)-1-phenyl-pyrazol-4-yl]pyrimidin-2-yl]amino]benzoic acid Formula: C23H21N5O2S MolecularWeight: 431.51014

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NN1C2=CC=CC=C2)SC)C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CCC1=C(C(=NN1C2=CC=CC=C2)SC)C3=NC(=NC=C3)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C23H21N5O2S/c1-3-19-20(21(31-2)27-28(19)17-10-5-4-6-11-17)18-12-13-24-23(26-18)25-16-9-7-8-15(14-16)22(29)30/h4-14H,3H2,1-2H3,(H,29,30)(H,24,25,26)