2,2,4-trimethyl-1,2-dihydroquinolin-6-yl thiophene-2-carboxylate

• ChemBase ID: 60725
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: C1(=CC(Nc2c1cc(OC(=O)c1sccc1)cc2)(C)C)C
• Canonical SMILES: CC1=CC(C)(C)Nc2c1cc(cc2)OC(=O)c1cccs1
• InChI: InChI=1S/C17H17NO2S/c1-11-10-17(2,3)18-14-7-6-12(9-13(11)14)20-16(19)15-5-4-8-21-15/h4-10,18H,1-3H3
• InChIKey: QUZPIEFRIXWLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl thiophene-2-carboxylate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl thiophene-2-carboxylate
• Synonyms: 2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl-thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02221846
• PubChem SID: 162026466
• PubChem CID: 698454

CALCULATED PROPERTIES

• Acid pKa: 19.238375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3599916
• LogD (pH = 7.4): 4.377798
• Log P: 4.37803
• Molar Refractivity: 87.1568 cm^3
• Polarizability: 32.43922 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false