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

Systemtic Name: 1-[(E)-3-[3-chloranyl-4-(2-ethoxyphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid Openeye Name: 1-[(E)-3-[3-chloro-4-(2-ethoxyphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid CAS Name: 1-[(E)-3-[3-chloro-4-[(2-ethoxyphenyl)thio]phenyl]-1-oxoprop-2-enyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(E)-3-[3-chloro-4-(2-ethoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid Traditional Name: 1-[(E)-3-[3-chloro-4-(o-phenetylthio)phenyl]acryloyl]isonipecotic acid Formula: C23H24ClNO4S MolecularWeight: 445.95896

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1SC2=C(C=C(C=C2)C=CC(=O)N3CCC(CC3)C(=O)O)Cl

Isomeric SMILES

CCOC1=CC=CC=C1SC2=C(C=C(C=C2)/C=C/C(=O)N3CCC(CC3)C(=O)O)Cl

InChI

InChI=1S/C23H24ClNO4S/c1-2-29-19-5-3-4-6-21(19)30-20-9-7-16(15-18(20)24)8-10-22(26)25-13-11-17(12-14-25)23(27)28/h3-10,15,17H,2,11-14H2,1H3,(H,27,28)/b10-8+