2,5-dioxo-7-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 122558
• Molecular Formular: C14H11NO4S
• Molecular Mass: 289.30644
• Monoisotopic Mass: 289.04087884
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(c1sccc1)C2)C(=O)O
• Canonical SMILES: O=C1CC(Cc2c1cc(C(=O)O)c(=O)[nH]2)c1cccs1
• InChI: InChI=1S/C14H11NO4S/c16-11-5-7(12-2-1-3-20-12)4-10-8(11)6-9(14(18)19)13(17)15-10/h1-3,6-7H,4-5H2,(H,15,17)(H,18,19)
• InChIKey: XXRSTNYEZLKPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-7-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,5-dioxo-7-(thiophen-2-yl)-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 2,5-dioxo-7-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162216911
• PubChem CID: 16419702

CALCULATED PROPERTIES

• Acid pKa: 3.6377583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63959605
• LogD (pH = 7.4): -2.1102872
• Log P: 1.2193252
• Molar Refractivity: 73.8472 cm^3
• Polarizability: 27.356108 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true