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

Systemtic Name: 3-[2-(6-butyl-3-cyano-pyridin-2-yl)sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[2-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]propanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[2-[(6-butyl-3-cyano-2-pyridinyl)thio]-1-oxopropyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[2-(6-butyl-3-cyanopyridin-2-yl)sulfanylpropanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[2-[(6-butyl-3-cyano-2-pyridyl)thio]propanoylamino]-4-chloro-benzoic acid Formula: C20H20ClN3O3S MolecularWeight: 417.9091

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C=C1)C#N)SC(C)C(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SC(C)C(=O)NC2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C20H20ClN3O3S/c1-3-4-5-15-8-6-14(11-22)19(23-15)28-12(2)18(25)24-17-10-13(20(26)27)7-9-16(17)21/h6-10,12H,3-5H2,1-2H3,(H,24,25)(H,26,27)