2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methylsulfanyl]-4-oxidanylidene-3-prop-2-enyl-quinazoline-7-carboxylic acid

Systemtic Name: 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methylsulfanyl]-4-oxidanylidene-3-prop-2-enyl-quinazoline-7-carboxylic acid Openeye Name: 3-allyl-2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methylsulfanyl]-4-oxo-quinazoline-7-carboxylic acid CAS Name: 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methylthio]-4-oxo-3-prop-2-enyl-7-quinazolinecarboxylic acid IUPAC Name: 2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid Traditional Name: 3-allyl-4-keto-2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methylthio]quinazoline-7-carboxylic acid Formula: C21H17N3O7S MolecularWeight: 455.44058

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=O)C2=C(C=C(C=C2)C(=O)O)N=C1SCC3=CC(=CC4=C3OCCO4)[N+](=O)[O-]

Isomeric SMILES

C=CCN1C(=O)C2=C(C=C(C=C2)C(=O)O)N=C1SCC3=CC(=CC4=C3OCCO4)[N+](=O)[O-]

InChI

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