N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylsulfanylphenyl)sulfanyl-quinoline-4-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylsulfanylphenyl)sulfanyl-quinoline-4-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylsulfanylphenyl)sulfanyl-quinoline-4-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(methylthio)phenyl]thio]-4-quinolinecarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylsulfanylphenyl)sulfanylquinoline-4-carboxamide Traditional Name: 2-[[3-(methylthio)phenyl]thio]-N-piperonyl-cinchoninamide Formula: C25H20N2O3S2 MolecularWeight: 460.5679

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)SC2=NC3=CC=CC=C3C(=C2)C(=O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CSC1=CC=CC(=C1)SC2=NC3=CC=CC=C3C(=C2)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H20N2O3S2/c1-31-17-5-4-6-18(12-17)32-24-13-20(19-7-2-3-8-21(19)27-24)25(28)26-14-16-9-10-22-23(11-16)30-15-29-22/h2-13H,14-15H2,1H3,(H,26,28)