[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(3-iodanyl-4-isothiocyanato-phenyl)methanone

Systemtic Name: [4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(3-iodanyl-4-isothiocyanato-phenyl)methanone Openeye Name: [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(3-iodo-4-isothiocyanato-phenyl)methanone CAS Name: [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-(3-iodo-4-isothiocyanatophenyl)methanone IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-iodo-4-isothiocyanatophenyl)methanone Traditional Name: [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-(3-iodo-4-isothiocyanato-phenyl)methanone Formula: C22H21IN6O3S MolecularWeight: 576.41001

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC(=C(C=C4)N=C=S)I)N)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC(=C(C=C4)N=C=S)I)N)OC

InChI

InChI=1S/C22H21IN6O3S/c1-31-18-10-14-17(11-19(18)32-2)26-22(27-20(14)24)29-7-5-28(6-8-29)21(30)13-3-4-16(25-12-33)15(23)9-13/h3-4,9-11H,5-8H2,1-2H3,(H2,24,26,27)