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

Systemtic Name: 5-[3-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]-2-chloranyl-benzoic acid Openeye Name: 5-[3-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)sulfanyl]propanoylamino]-2-chloro-benzoic acid CAS Name: 5-[[3-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)thio]-1-oxopropyl]amino]-2-chlorobenzoic acid IUPAC Name: 5-[3-(6-amino-3,5-dicyano-4-propan-2-ylpyridin-2-yl)sulfanylpropanoylamino]-2-chlorobenzoic acid Traditional Name: 5-[3-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)thio]propanoylamino]-2-chloro-benzoic acid Formula: C20H18ClN5O3S MolecularWeight: 443.90662

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN5O3S/c1-10(2)17-13(8-22)18(24)26-19(14(17)9-23)30-6-5-16(27)25-11-3-4-15(21)12(7-11)20(28)29/h3-4,7,10H,5-6H2,1-2H3,(H2,24,26)(H,25,27)(H,28,29)