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

Systemtic Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-(1-oxidanylbutan-2-yl)quinazolin-4-one Openeye Name: 3-[1-(hydroxymethyl)propyl]-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one CAS Name: 3-(1-hydroxybutan-2-yl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-quinazolinone IUPAC Name: 3-(1-hydroxybutan-2-yl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]quinazolin-4-one Traditional Name: 3-(1-methylolpropyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]quinazolin-4-one Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)N1C(=O)C2=CC=CC=C2N=C1SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CCC(CO)N1C(=O)C2=CC=CC=C2N=C1SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H21N3O6S/c1-2-15(9-25)23-20(26)17-5-3-4-6-18(17)22-21(23)31-11-14-8-16(24(27)28)7-13-10-29-12-30-19(13)14/h3-8,15,25H,2,9-12H2,1H3