3-[(4-cyano-3-ethyl-pyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 3-[(4-cyano-3-ethyl-pyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-cyano-3-ethyl-pyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(4-cyano-3-ethyl-1-pyrido[1,2-a]benzimidazolyl)thio]methyl]benzoic acid IUPAC Name: 3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-cyano-3-ethyl-pyrido[1,2-a]benzimidazol-1-yl)thio]methyl]benzoic acid Formula: C22H17N3O2S MolecularWeight: 387.45428

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=NC3=CC=CC=C3N2C(=C1)SCC4=CC=CC(=C4)C(=O)O)C#N

Isomeric SMILES

CCC1=C(C2=NC3=CC=CC=C3N2C(=C1)SCC4=CC=CC(=C4)C(=O)O)C#N

InChI

InChI=1S/C22H17N3O2S/c1-2-15-11-20(28-13-14-6-5-7-16(10-14)22(26)27)25-19-9-4-3-8-18(19)24-21(25)17(15)12-23/h3-11H,2,13H2,1H3,(H,26,27)