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

Systemtic Name: 3-[3-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 3-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 3-[[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-(6-amino-3,5-dicyano-4-phenylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 3-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C23H17N5O3S MolecularWeight: 443.47778

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCCC(=O)NC3=CC=CC(=C3)C(=O)O)N)C#N

Isomeric SMILES

C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCCC(=O)NC3=CC=CC(=C3)C(=O)O)N)C#N

InChI

InChI=1S/C23H17N5O3S/c24-12-17-20(14-5-2-1-3-6-14)18(13-25)22(28-21(17)26)32-10-9-19(29)27-16-8-4-7-15(11-16)23(30)31/h1-8,11H,9-10H2,(H2,26,28)(H,27,29)(H,30,31)