(3E)-3-(thiophen-2-ylmethylidene)-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 228860
• Molecular Formular: C18H13NO2S
• Molecular Mass: 307.36632
• Monoisotopic Mass: 307.06669966
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1sccc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3cccs3)/c2nc2c1cccc2
• InChI: InChI=1S/C18H13NO2S/c20-18(21)16-13-5-1-2-6-15(13)19-17-11(7-8-14(16)17)10-12-4-3-9-22-12/h1-6,9-10H,7-8H2,(H,20,21)/b11-10+
• InChIKey: WTCZJNWYQUOWKW-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(thiophen-2-ylmethylidene)-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-(thiophen-2-ylmethylidene)-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-Thiophen-2-ylmethylene-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152630
• PubChem SID: 164284770
• PubChem CID: 6246630

CALCULATED PROPERTIES

• Acid pKa: 3.5913846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8518074
• LogD (pH = 7.4): 1.422937
• Log P: 4.7761464
• Molar Refractivity: 86.7292 cm^3
• Polarizability: 33.986805 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.625

Product Information

• Purity: 95%