4-[[3-cyano-5-(3-ethoxy-3-oxidanylidene-propyl)-4,6-dimethyl-pyridin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[3-cyano-5-(3-ethoxy-3-oxidanylidene-propyl)-4,6-dimethyl-pyridin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[3-cyano-5-(3-ethoxy-3-oxo-propyl)-4,6-dimethyl-2-pyridyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[3-cyano-5-(3-ethoxy-3-keto-propyl)-4,6-dimethyl-2-pyridyl]thio]methyl]benzoic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC1=C(N=C(C(=C1C)C#N)SCC2=CC=C(C=C2)C(=O)O)C

Isomeric SMILES

CCOC(=O)CCC1=C(N=C(C(=C1C)C#N)SCC2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C21H22N2O4S/c1-4-27-19(24)10-9-17-13(2)18(11-22)20(23-14(17)3)28-12-15-5-7-16(8-6-15)21(25)26/h5-8H,4,9-10,12H2,1-3H3,(H,25,26)