1-[1-benzothiophen-3-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[1-benzothiophen-3-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[benzothiophen-3-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1-benzothiophen-3-yl-[4-(methylthio)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1-benzothiophen-3-yl-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[benzothiophen-3-yl-[4-(methylthio)phenyl]methyl]isonipecotic acid Formula: C22H23NO2S2 MolecularWeight: 397.55352

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CSC3=CC=CC=C32)N4CCC(CC4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CSC3=CC=CC=C32)N4CCC(CC4)C(=O)O

InChI

InChI=1S/C22H23NO2S2/c1-26-17-8-6-15(7-9-17)21(23-12-10-16(11-13-23)22(24)25)19-14-27-20-5-3-2-4-18(19)20/h2-9,14,16,21H,10-13H2,1H3,(H,24,25)