3-[3-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid

Systemtic Name: 3-[3-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[3-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-(6-amino-3,5-dicyano-4-propan-2-ylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[3-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C20H19N5O3S MolecularWeight: 409.46156

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=NC(=C1C#N)SCCC(=O)NC2=CC=CC(=C2)C(=O)O)N)C#N

Isomeric SMILES

CC(C)C1=C(C(=NC(=C1C#N)SCCC(=O)NC2=CC=CC(=C2)C(=O)O)N)C#N

InChI

InChI=1S/C20H19N5O3S/c1-11(2)17-14(9-21)18(23)25-19(15(17)10-22)29-7-6-16(26)24-13-5-3-4-12(8-13)20(27)28/h3-5,8,11H,6-7H2,1-2H3,(H2,23,25)(H,24,26)(H,27,28)