3-(1-adamantyl)-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]quinazolin-4-one

Systemtic Name: 3-(1-adamantyl)-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]quinazolin-4-one Openeye Name: 3-(1-adamantyl)-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]quinazolin-4-one CAS Name: 3-(1-adamantyl)-2-[(4-methoxy-3-nitrophenyl)methylthio]-4-quinazolinone IUPAC Name: 3-(1-adamantyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]quinazolin-4-one Traditional Name: 3-(1-adamantyl)-2-[(4-methoxy-3-nitro-benzyl)thio]quinazolin-4-one Formula: C26H27N3O4S MolecularWeight: 477.57528

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2C45CC6CC(C4)CC(C6)C5)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)CSC2=NC3=CC=CC=C3C(=O)N2C45CC6CC(C4)CC(C6)C5)[N+](=O)[O-]

InChI

InChI=1S/C26H27N3O4S/c1-33-23-7-6-16(11-22(23)29(31)32)15-34-25-27-21-5-3-2-4-20(21)24(30)28(25)26-12-17-8-18(13-26)10-19(9-17)14-26/h2-7,11,17-19H,8-10,12-15H2,1H3