3-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]carbothioylamino]benzoic acid

Systemtic Name: 3-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]carbothioylamino]benzoic acid Openeye Name: 3-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioyl]amino]benzoic acid CAS Name: 3-[[[4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 3-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioyl]amino]benzoic acid Traditional Name: 3-[[4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioyl]amino]benzoic acid Formula: C22H23N5O4S MolecularWeight: 453.51412

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(=O)O)OC

InChI

InChI=1S/C22H23N5O4S/c1-30-18-11-16-17(12-19(18)31-2)23-13-24-20(16)26-6-8-27(9-7-26)22(32)25-15-5-3-4-14(10-15)21(28)29/h3-5,10-13H,6-9H2,1-2H3,(H,25,32)(H,28,29)