2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxidanylidene-3-prop-2-enyl-quinazoline-7-carboxylate

Systemtic Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxidanylidene-3-prop-2-enyl-quinazoline-7-carboxylate Openeye Name: 3-allyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-quinazoline-7-carboxylate CAS Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-oxo-3-prop-2-enyl-7-quinazolinecarboxylate IUPAC Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylate Traditional Name: 3-allyl-4-keto-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]quinazoline-7-carboxylate Formula: C21H16N3O7S- MolecularWeight: 454.43264

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=O)C2=C(C=C(C=C2)C(=O)[O-])N=C1SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

C=CCN1C(=O)C2=C(C=C(C=C2)C(=O)[O-])N=C1SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H17N3O7S/c1-2-5-23-19(25)16-4-3-12(20(26)27)8-17(16)22-21(23)32-10-14-7-15(24(28)29)6-13-9-30-11-31-18(13)14/h2-4,6-8H,1,5,9-11H2,(H,26,27)/p-1