1-[(E)-3-[2-chloranyl-4-(2-methoxyphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(E)-3-[2-chloranyl-4-(2-methoxyphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid Openeye Name: 1-[(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid CAS Name: 1-[(E)-3-[2-chloro-4-[(2-methoxyphenyl)thio]phenyl]-1-oxoprop-2-enyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(E)-3-[2-chloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid Traditional Name: 1-[(E)-3-[2-chloro-4-[(2-methoxyphenyl)thio]phenyl]acryloyl]isonipecotic acid Formula: C22H22ClNO4S MolecularWeight: 431.93238

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1SC2=CC(=C(C=C2)C=CC(=O)N3CCC(CC3)C(=O)O)Cl

Isomeric SMILES

COC1=CC=CC=C1SC2=CC(=C(C=C2)/C=C/C(=O)N3CCC(CC3)C(=O)O)Cl

InChI

InChI=1S/C22H22ClNO4S/c1-28-19-4-2-3-5-20(19)29-17-8-6-15(18(23)14-17)7-9-21(25)24-12-10-16(11-13-24)22(26)27/h2-9,14,16H,10-13H2,1H3,(H,26,27)/b9-7+