1-[1-benzothiophen-3-yl-(5-bromanyl-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1-benzothiophen-3-yl-(5-bromanyl-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[benzothiophen-3-yl-(5-bromo-2-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1-benzothiophen-3-yl-(5-bromo-2-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1-benzothiophen-3-yl-(5-bromo-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[benzothiophen-3-yl-(5-bromo-2-methoxy-phenyl)methyl]isonipecotic acid Formula: C22H22BrNO3S MolecularWeight: 460.38398

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C(C2=CSC3=CC=CC=C32)N4CCC(CC4)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)C(C2=CSC3=CC=CC=C32)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C22H22BrNO3S/c1-27-19-7-6-15(23)12-17(19)21(24-10-8-14(9-11-24)22(25)26)18-13-28-20-5-3-2-4-16(18)20/h2-7,12-14,21H,8-11H2,1H3,(H,25,26)