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

Systemtic Name: 1-[(4-ethoxy-3-methoxy-phenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(4-ethoxy-3-methoxy-phenyl)-(4-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(4-ethoxy-3-methoxyphenyl)-(4-methyl-2-thiophenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(4-ethoxy-3-methoxy-phenyl)-(4-methyl-2-thienyl)methyl]isonipecotic acid Formula: C21H27NO4S MolecularWeight: 389.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=CC(=CS2)C)N3CCC(CC3)C(=O)O)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CC(=CS2)C)N3CCC(CC3)C(=O)O)OC

InChI

InChI=1S/C21H27NO4S/c1-4-26-17-6-5-16(12-18(17)25-3)20(19-11-14(2)13-27-19)22-9-7-15(8-10-22)21(23)24/h5-6,11-13,15,20H,4,7-10H2,1-3H3,(H,23,24)