3-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one

Systemtic Name: 3-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one Openeye Name: 3-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one CAS Name: 3-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-quinazolinone IUPAC Name: 3-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one Traditional Name: 3-butyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]quinazolin-4-one Formula: C21H21N3O5S MolecularWeight: 427.47354

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=CC=CC=C2N=C1SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CCCCN1C(=O)C2=CC=CC=C2N=C1SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H21N3O5S/c1-2-3-8-23-20(25)17-6-4-5-7-18(17)22-21(23)30-12-15-10-16(24(26)27)9-14-11-28-13-29-19(14)15/h4-7,9-10H,2-3,8,11-13H2,1H3