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

Systemtic Name: 1-[1-benzothiophen-2-yl-(5-bromanyl-2-methoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[benzothiophen-2-yl-(5-bromo-2-methoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1-benzothiophen-2-yl-(5-bromo-2-methoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1-benzothiophen-2-yl-(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[benzothiophen-2-yl-(5-bromo-2-methoxy-phenyl)methyl]nipecotic 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=CC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)C(C2=CC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O

InChI

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