4-(6,7-dimethoxyquinazolin-4-yl)-N-pyren-1-yl-piperazine-1-carbothioamide

Systemtic Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-pyren-1-yl-piperazine-1-carbothioamide Openeye Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-pyren-1-yl-piperazine-1-carbothioamide CAS Name: 4-(6,7-dimethoxy-4-quinazolinyl)-N-(1-pyrenyl)-1-piperazinecarbothioamide IUPAC Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-pyren-1-ylpiperazine-1-carbothioamide Traditional Name: 4-(6,7-dimethoxyquinazolin-4-yl)-N-pyren-1-yl-piperazine-1-carbothioamide Formula: C31H27N5O2S MolecularWeight: 533.64338

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)OC

InChI

InChI=1S/C31H27N5O2S/c1-37-26-16-23-25(17-27(26)38-2)32-18-33-30(23)35-12-14-36(15-13-35)31(39)34-24-11-9-21-7-6-19-4-3-5-20-8-10-22(24)29(21)28(19)20/h3-11,16-18H,12-15H2,1-2H3,(H,34,39)