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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(C2=CSC3=CC=CC=C32)N4CCCC(C4)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(C2=CSC3=CC=CC=C32)N4CCCC(C4)C(=O)O

InChI

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