4-bromanyl-3-(carboxymethyloxy)-5-[3-[(phenylmethyl)amino]phenyl]thiophene-2-carboxylic acid

Systemtic Name: 4-bromanyl-3-(carboxymethyloxy)-5-[3-[(phenylmethyl)amino]phenyl]thiophene-2-carboxylic acid Openeye Name: 5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethyloxy)thiophene-2-carboxylic acid CAS Name: 4-bromo-3-(carboxymethyloxy)-5-[3-[(phenylmethyl)amino]phenyl]-2-thiophenecarboxylic acid IUPAC Name: 5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethyloxy)thiophene-2-carboxylic acid Traditional Name: 5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethyloxy)-2-thenoic acid Formula: C20H16BrNO5S MolecularWeight: 462.31374

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=CC=CC(=C2)C3=C(C(=C(S3)C(=O)O)OCC(=O)O)Br

Isomeric SMILES

C1=CC=C(C=C1)CNC2=CC=CC(=C2)C3=C(C(=C(S3)C(=O)O)OCC(=O)O)Br

InChI

InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)