1-[(5-bromanylthiophen-2-yl)-(3-ethoxy-4-methoxy-phenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(5-bromanylthiophen-2-yl)-(3-ethoxy-4-methoxy-phenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(5-bromo-2-thienyl)-(3-ethoxy-4-methoxy-phenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(5-bromo-2-thiophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(5-bromothiophen-2-yl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(5-bromo-2-thienyl)-(3-ethoxy-4-methoxy-phenyl)methyl]isonipecotic acid Formula: C20H24BrNO4S MolecularWeight: 454.37786

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24BrNO4S/c1-3-26-16-12-14(4-5-15(16)25-2)19(17-6-7-18(21)27-17)22-10-8-13(9-11-22)20(23)24/h4-7,12-13,19H,3,8-11H2,1-2H3,(H,23,24)