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

Systemtic Name: 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[benzothiophen-2-yl-(4-benzyloxy-3-ethoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[benzothiophen-2-yl-(4-benzoxy-3-ethoxy-phenyl)methyl]isonipecotic 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)N4CCC(CC4)C(=O)O)OCC5=CC=CC=C5

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC3=CC=CC=C3S2)N4CCC(CC4)C(=O)O)OCC5=CC=CC=C5

InChI

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