5-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

Systemtic Name: 5-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Openeye Name: 5-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[5-(4-bromophenyl)-6-ethyl-4-thieno[2,3-d]pyrimidinyl]amino]benzene-1,3-dicarboxylate IUPAC Name: 5-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]isophthalate Formula: C22H14BrN3O4S-2 MolecularWeight: 496.33326

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(N=CN=C2S1)NC3=CC(=CC(=C3)C(=O)[O-])C(=O)[O-])C4=CC=C(C=C4)Br

Isomeric SMILES

CCC1=C(C2=C(N=CN=C2S1)NC3=CC(=CC(=C3)C(=O)[O-])C(=O)[O-])C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H16BrN3O4S/c1-2-16-17(11-3-5-14(23)6-4-11)18-19(24-10-25-20(18)31-16)26-15-8-12(21(27)28)7-13(9-15)22(29)30/h3-10H,2H2,1H3,(H,27,28)(H,29,30)(H,24,25,26)/p-2