1-[(5-bromanyl-2-ethoxy-phenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(5-bromanyl-2-ethoxy-phenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(5-bromo-2-ethoxy-phenyl)-(5-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-thiophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(5-bromo-2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(5-bromo-2-ethoxy-phenyl)-(5-methyl-2-thienyl)methyl]isonipecotic acid Formula: C20H24BrNO3S MolecularWeight: 438.37846

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24BrNO3S/c1-3-25-17-6-5-15(21)12-16(17)19(18-7-4-13(2)26-18)22-10-8-14(9-11-22)20(23)24/h4-7,12,14,19H,3,8-11H2,1-2H3,(H,23,24)