4-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)thio]methyl]benzoic acid Formula: C18H17N3O2S MolecularWeight: 339.41148

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC2=C(C1)C=C(C(=N2)SCC3=CC=C(C=C3)C(=O)O)C#N

Isomeric SMILES

CN1CCC2=C(C1)C=C(C(=N2)SCC3=CC=C(C=C3)C(=O)O)C#N

InChI

InChI=1S/C18H17N3O2S/c1-21-7-6-16-15(10-21)8-14(9-19)17(20-16)24-11-12-2-4-13(5-3-12)18(22)23/h2-5,8H,6-7,10-11H2,1H3,(H,22,23)