1-[(5-bromanylthiophen-2-yl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(5-bromanylthiophen-2-yl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(5-bromo-2-thienyl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(5-bromo-2-thiophenyl)-(3,4-diethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(5-bromothiophen-2-yl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(5-bromo-2-thienyl)-(3,4-diethoxyphenyl)methyl]isonipecotic acid Formula: C21H26BrNO4S MolecularWeight: 468.40444

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=CC=C(S2)Br)N3CCC(CC3)C(=O)O)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CC=C(S2)Br)N3CCC(CC3)C(=O)O)OCC

InChI

InChI=1S/C21H26BrNO4S/c1-3-26-16-6-5-15(13-17(16)27-4-2)20(18-7-8-19(22)28-18)23-11-9-14(10-12-23)21(24)25/h5-8,13-14,20H,3-4,9-12H2,1-2H3,(H,24,25)