4-(furan-2-yl)-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 243016
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1(c(c(nc2c1C(=O)CCC2)S)C#N)c1occc1
• Canonical SMILES: N#Cc1c(S)nc2c(c1c1ccco1)C(=O)CCC2
• InChI: InChI=1S/C14H10N2O2S/c15-7-8-12(11-5-2-6-18-11)13-9(16-14(8)19)3-1-4-10(13)17/h2,5-6H,1,3-4H2,(H,16,19)
• InChIKey: QGTPNHGVKGCKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-(furan-2-yl)-5-oxo-2-sulfanyl-7,8-dihydro-6H-quinoline-3-carbonitrile
• Synonyms: 4-(2-furyl)-2-mercapto-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD06373481
• PubChem SID: 164298926
• PubChem CID: 2535105

CALCULATED PROPERTIES

• Acid pKa: 7.0420218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1767766
• LogD (pH = 7.4): 1.7083088
• Log P: 2.188601
• Molar Refractivity: 73.318 cm^3
• Polarizability: 28.84214 Å^3
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%