2-amino-7-(thiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 60757
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12c(nc(nc2)N)CC(c2sccc2)CC1=O
• Canonical SMILES: Nc1ncc2c(n1)CC(CC2=O)c1cccs1
• InChI: InChI=1S/C12H11N3OS/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)
• InChIKey: SSBIOMBKWGPZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(thiophen-2-yl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7-(thiophen-2-yl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-Amino-7-(2-thienyl)-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD02634913
• PubChem SID: 162026498
• PubChem CID: 3834182

CALCULATED PROPERTIES

• Acid pKa: 14.932478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4149606
• LogD (pH = 7.4): 1.4150931
• Log P: 1.4150947
• Molar Refractivity: 66.8241 cm^3
• Polarizability: 24.643091 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false