2-[4-[2-(4-methoxyphenyl)sulfanyl-5-methyl-phenyl]-2-methyl-piperazin-1-yl]ethanoic acid

Systemtic Name: 2-[4-[2-(4-methoxyphenyl)sulfanyl-5-methyl-phenyl]-2-methyl-piperazin-1-yl]ethanoic acid Openeye Name: 2-[4-[2-(4-methoxyphenyl)sulfanyl-5-methyl-phenyl]-2-methyl-piperazin-1-yl]acetic acid CAS Name: 2-[4-[2-[(4-methoxyphenyl)thio]-5-methylphenyl]-2-methyl-1-piperazinyl]acetic acid IUPAC Name: 2-[4-[2-(4-methoxyphenyl)sulfanyl-5-methylphenyl]-2-methylpiperazin-1-yl]acetic acid Traditional Name: 2-[4-[2-[(4-methoxyphenyl)thio]-5-methyl-phenyl]-2-methyl-piperazino]acetic acid Formula: C21H26N2O3S MolecularWeight: 386.50774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1CC(=O)O)C2=C(C=CC(=C2)C)SC3=CC=C(C=C3)OC

Isomeric SMILES

CC1CN(CCN1CC(=O)O)C2=C(C=CC(=C2)C)SC3=CC=C(C=C3)OC

InChI

InChI=1S/C21H26N2O3S/c1-15-4-9-20(27-18-7-5-17(26-3)6-8-18)19(12-15)23-11-10-22(14-21(24)25)16(2)13-23/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,24,25)