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

Systemtic Name: 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]nipecotic acid Formula: C25H29NO4S MolecularWeight: 439.56706

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=CSC3=CC=CC=C32)N4CCCC(C4)C(=O)O)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CSC3=CC=CC=C32)N4CCCC(C4)C(=O)O)OCC

InChI

InChI=1S/C25H29NO4S/c1-3-29-21-12-11-17(14-22(21)30-4-2)24(26-13-7-8-18(15-26)25(27)28)20-16-31-23-10-6-5-9-19(20)23/h5-6,9-12,14,16,18,24H,3-4,7-8,13,15H2,1-2H3,(H,27,28)