2-[[1-[(E)-3-[2,3-bis(chloranyl)-4-methylsulfanyl-phenyl]prop-2-enoyl]piperidin-4-yl]carbonylamino]-3-quinolin-4-yl-propanoic acid

Systemtic Name: 2-[[1-[(E)-3-[2,3-bis(chloranyl)-4-methylsulfanyl-phenyl]prop-2-enoyl]piperidin-4-yl]carbonylamino]-3-quinolin-4-yl-propanoic acid Openeye Name: 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanyl-phenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(4-quinolyl)propanoic acid CAS Name: 2-[[[1-[(E)-3-[2,3-dichloro-4-(methylthio)phenyl]-1-oxoprop-2-enyl]-4-piperidinyl]-oxomethyl]amino]-3-(4-quinolinyl)propanoic acid IUPAC Name: 2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-quinolin-4-ylpropanoic acid Traditional Name: 2-[[1-[(E)-3-[2,3-dichloro-4-(methylthio)phenyl]acryloyl]isonipecotoyl]amino]-3-(4-quinolyl)propionic acid Formula: C28H27Cl2N3O4S MolecularWeight: 572.50268

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C(=C(C=C1)C=CC(=O)N2CCC(CC2)C(=O)NC(CC3=CC=NC4=CC=CC=C34)C(=O)O)Cl)Cl

Isomeric SMILES

CSC1=C(C(=C(C=C1)/C=C/C(=O)N2CCC(CC2)C(=O)NC(CC3=CC=NC4=CC=CC=C34)C(=O)O)Cl)Cl

InChI

InChI=1S/C28H27Cl2N3O4S/c1-38-23-8-6-17(25(29)26(23)30)7-9-24(34)33-14-11-18(12-15-33)27(35)32-22(28(36)37)16-19-10-13-31-21-5-3-2-4-20(19)21/h2-10,13,18,22H,11-12,14-16H2,1H3,(H,32,35)(H,36,37)/b9-7+