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

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

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CC(=CS2)C)N3CCCC(C3)C(=O)O)OC

InChI

InChI=1S/C21H27NO4S/c1-4-26-17-8-7-15(11-18(17)25-3)20(19-10-14(2)13-27-19)22-9-5-6-16(12-22)21(23)24/h7-8,10-11,13,16,20H,4-6,9,12H2,1-3H3,(H,23,24)