(2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(quinolin-8-yl)carbamothioyl]amino}ethyl)prop-2-enamide

• ChemBase ID: 312833
• Molecular Formular: C21H17Cl3N4OS
• Molecular Mass: 479.80988
• Monoisotopic Mass: 478.01886522
• SMILES: c12c(NC(=S)NC(NC(=O)/C=C/c3ccccc3)C(Cl)(Cl)Cl)cccc1cccn2
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1cccc2c1nccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+
• InChIKey: LCOIAYJMPKXARU-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(quinolin-8-yl)carbamothioyl]amino}ethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-phenyl-N-(2,2,2-trichloro-1-{[(quinolin-8-yl)carbamothioyl]amino}ethyl)prop-2-enamide
• Synonyms: Salubrinal

Database IDs

• CAS Number: 137975-06-5

CALCULATED PROPERTIES

• Acid pKa: 9.178688
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 5.4271774
• LogD (pH = 7.4): 5.4241443
• Log P: 5.4309397
• Molar Refractivity: 128.9085 cm^3
• Polarizability: 49.81989 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base