4-chloranyl-3-[3-(3-cyano-6-propyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid

Systemtic Name: 4-chloranyl-3-[3-(3-cyano-6-propyl-pyridin-2-yl)sulfanylpropanoylamino]benzoic acid Openeye Name: 4-chloro-3-[3-[(3-cyano-6-propyl-2-pyridyl)sulfanyl]propanoylamino]benzoic acid CAS Name: 4-chloro-3-[[3-[(3-cyano-6-propyl-2-pyridinyl)thio]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[3-(3-cyano-6-propylpyridin-2-yl)sulfanylpropanoylamino]benzoic acid Traditional Name: 4-chloro-3-[3-[(3-cyano-6-propyl-2-pyridyl)thio]propanoylamino]benzoic acid Formula: C19H18ClN3O3S MolecularWeight: 403.88252

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

Isomeric SMILES

CCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C19H18ClN3O3S/c1-2-3-14-6-4-13(11-21)18(22-14)27-9-8-17(24)23-16-10-12(19(25)26)5-7-15(16)20/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)