1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[benzothiophen-2-yl-(4-benzyloxy-3-ethoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[benzothiophen-2-yl-(4-benzoxy-3-ethoxy-phenyl)methyl]nipecotic acid Formula: C30H31NO4S MolecularWeight: 501.63644

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=CC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC3=CC=CC=C3S2)N4CCCC(C4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C30H31NO4S/c1-2-34-26-17-23(14-15-25(26)35-20-21-9-4-3-5-10-21)29(31-16-8-12-24(19-31)30(32)33)28-18-22-11-6-7-13-27(22)36-28/h3-7,9-11,13-15,17-18,24,29H,2,8,12,16,19-20H2,1H3,(H,32,33)