8-methyl-4-(thiophen-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

• ChemBase ID: 14717
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: C12C(c3c(NC1c1cccs1)ccc(c3)C)OCC2
• Canonical SMILES: Cc1ccc2c(c1)C1OCCC1C(N2)c1cccs1
• InChI: InChI=1S/C16H17NOS/c1-10-4-5-13-12(9-10)16-11(6-7-18-16)15(17-13)14-3-2-8-19-14/h2-5,8-9,11,15-17H,6-7H2,1H3
• InChIKey: IHRUTULGRMGZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-(thiophen-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• IUPAC Traditional name: 8-methyl-4-(thiophen-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• Synonyms: 8-Methyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline

Database IDs

• MDL Number: MFCD04035521
• PubChem SID: 160978024
• PubChem CID: 3154542

CALCULATED PROPERTIES

• Acid pKa: 17.98191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4854639
• LogD (pH = 7.4): 3.4863253
• Log P: 3.4863362
• Molar Refractivity: 79.2842 cm^3
• Polarizability: 29.909437 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false