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

Systemtic Name: 3-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]benzoate Openeye Name: 3-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-(4-bromophenyl)-6-ethyl-4-thieno[2,3-d]pyrimidinyl]amino]benzoate IUPAC Name: 3-[[5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[5-(4-bromophenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]benzoate Formula: C21H15BrN3O2S- MolecularWeight: 453.3317

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C21H16BrN3O2S/c1-2-16-17(12-6-8-14(22)9-7-12)18-19(23-11-24-20(18)28-16)25-15-5-3-4-13(10-15)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)/p-1