4-[[7-chloranyl-3-(3-methylbutyl)-4-oxidanylidene-quinazolin-2-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[7-chloranyl-3-(3-methylbutyl)-4-oxidanylidene-quinazolin-2-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[(7-chloro-3-isopentyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[7-chloro-3-(3-methylbutyl)-4-oxo-2-quinazolinyl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[(7-chloro-3-isoamyl-4-keto-quinazolin-2-yl)thio]methyl]-3-nitro-benzamide Formula: C21H21ClN4O4S MolecularWeight: 460.93384

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN4O4S/c1-12(2)7-8-25-20(28)16-6-5-15(22)10-17(16)24-21(25)31-11-14-4-3-13(19(23)27)9-18(14)26(29)30/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,23,27)