3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 239984
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C14H10N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h1-7H,8H2,(H,16,18)
• InChIKey: QTHQCKXCYPEECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[2-oxo-2-(thiophen-2-yl)ethyl]-1H-quinoxalin-2-one
• Synonyms: 3-(2-oxo-2-thien-2-ylethyl)quinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD06358648
• PubChem SID: 164295894
• PubChem CID: 2517661

CALCULATED PROPERTIES

• Acid pKa: 11.051299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7882893
• LogD (pH = 7.4): 2.7882087
• Log P: 2.788304
• Molar Refractivity: 76.0057 cm^3
• Polarizability: 27.206188 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%