2-(thiophen-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 252326
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)c1cscc1
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)c1cscc1
• InChI: InChI=1S/C12H8N2OS/c15-12-9-3-1-2-4-10(9)13-11(14-12)8-5-6-16-7-8/h1-7H,(H,13,14,15)
• InChIKey: WQPHUKPKGIBCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(thiophen-3-yl)-3H-quinazolin-4-one
• Synonyms: 2-thien-3-ylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD08444288
• PubChem SID: 164308236
• PubChem CID: 16227169

CALCULATED PROPERTIES

• Acid pKa: 11.230584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.407436
• LogD (pH = 7.4): 2.4079924
• Log P: 2.408057
• Molar Refractivity: 65.1662 cm^3
• Polarizability: 23.225933 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%