N-(1,3-benzodioxol-5-ylmethyl)-2-(3-cyano-7-methyl-quinolin-2-yl)sulfanyl-ethanamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-cyano-7-methyl-quinolin-2-yl)sulfanyl-ethanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-7-methyl-2-quinolyl)sulfanyl]acetamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-7-methyl-2-quinolinyl)thio]acetamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide Traditional Name: 2-[(3-cyano-7-methyl-2-quinolyl)thio]-N-piperonyl-acetamide Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C=C(C(=N2)SCC(=O)NCC3=CC4=C(C=C3)OCO4)C#N

Isomeric SMILES

CC1=CC2=C(C=C1)C=C(C(=N2)SCC(=O)NCC3=CC4=C(C=C3)OCO4)C#N

InChI

InChI=1S/C21H17N3O3S/c1-13-2-4-15-8-16(9-22)21(24-17(15)6-13)28-11-20(25)23-10-14-3-5-18-19(7-14)27-12-26-18/h2-8H,10-12H2,1H3,(H,23,25)