1-butyl-2-[[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide

Systemtic Name: 1-butyl-2-[[3-(cyanomethyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide Openeye Name: 1-butyl-2-[[3-(cyanomethyl)-4-oxo-quinazolin-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide CAS Name: 1-butyl-2-[[3-(cyanomethyl)-4-oxo-2-quinazolinyl]methylthio]-5-benzimidazolesulfonamide IUPAC Name: 1-butyl-2-[[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide Traditional Name: 1-butyl-2-[[3-(cyanomethyl)-4-keto-quinazolin-2-yl]methylthio]benzimidazole-5-sulfonamide Formula: C22H22N6O3S2 MolecularWeight: 482.57848

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC3=NC4=CC=CC=C4C(=O)N3CC#N

Isomeric SMILES

CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC3=NC4=CC=CC=C4C(=O)N3CC#N

InChI

InChI=1S/C22H22N6O3S2/c1-2-3-11-27-19-9-8-15(33(24,30)31)13-18(19)26-22(27)32-14-20-25-17-7-5-4-6-16(17)21(29)28(20)12-10-23/h4-9,13H,2-3,11-12,14H2,1H3,(H2,24,30,31)