5,7-dimethyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 280002
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: c1(c2c(nc(c1)c1sccc1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)O)c1cccs1
• InChI: InChI=1S/C16H13NO2S/c1-9-6-10(2)15-11(16(18)19)8-12(17-13(15)7-9)14-4-3-5-20-14/h3-8H,1-2H3,(H,18,19)
• InChIKey: OABHMPWGCXWMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 5,7-dimethyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 5,7-dimethyl-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03429075
• PubChem SID: 180665533
• PubChem CID: 860389

CALCULATED PROPERTIES

• Acid pKa: 3.564491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6892889
• LogD (pH = 7.4): 1.2681963
• Log P: 4.62555
• Molar Refractivity: 78.972 cm^3
• Polarizability: 32.43671 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.172

Product Information

• Purity: 95%