1-[[5-(4-bromophenyl)-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[[5-(4-bromophenyl)-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid Openeye Name: 1-[[5-(4-bromophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid CAS Name: 1-[[5-(4-bromophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[[5-(4-bromophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid Traditional Name: 1-[[5-(4-bromophenyl)-4-keto-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]isonipecotic acid Formula: C19H18BrN3O3S MolecularWeight: 448.33352

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)CC2=NC3=C(C(=CS3)C4=CC=C(C=C4)Br)C(=O)N2

Isomeric SMILES

C1CN(CCC1C(=O)O)CC2=NC3=C(C(=CS3)C4=CC=C(C=C4)Br)C(=O)N2

InChI

InChI=1S/C19H18BrN3O3S/c20-13-3-1-11(2-4-13)14-10-27-18-16(14)17(24)21-15(22-18)9-23-7-5-12(6-8-23)19(25)26/h1-4,10,12H,5-9H2,(H,25,26)(H,21,22,24)