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

Systemtic Name: 1-[(5-bromanylthiophen-2-yl)-(3-ethoxy-4-methoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(5-bromo-2-thienyl)-(3-ethoxy-4-methoxy-phenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(5-bromo-2-thiophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(5-bromothiophen-2-yl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(5-bromo-2-thienyl)-(3-ethoxy-4-methoxy-phenyl)methyl]nipecotic 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)N3CCCC(C3)C(=O)O)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC=C(S2)Br)N3CCCC(C3)C(=O)O)OC

InChI

InChI=1S/C20H24BrNO4S/c1-3-26-16-11-13(6-7-15(16)25-2)19(17-8-9-18(21)27-17)22-10-4-5-14(12-22)20(23)24/h6-9,11,14,19H,3-5,10,12H2,1-2H3,(H,23,24)