3-(3-chlorophenyl)-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 60793
• Molecular Formular: C12H7ClN2O2S
• Molecular Mass: 278.71418
• Monoisotopic Mass: 277.99167615
• SMILES: n1(c(=O)c2c([nH]c1=O)ccs2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(=O)[nH]c2c(c1=O)scc2
• InChI: InChI=1S/C12H7ClN2O2S/c13-7-2-1-3-8(6-7)15-11(16)10-9(4-5-18-10)14-12(15)17/h1-6H,(H,14,17)
• InChIKey: YBORZOIYAUOICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 3-(3-chlorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
• Synonyms: 3-(3-Chlorophenyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD17780093
• PubChem SID: 162026534
• PubChem CID: 50878107

CALCULATED PROPERTIES

• Acid pKa: 10.0418415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1454964
• LogD (pH = 7.4): 3.144568
• Log P: 3.145508
• Molar Refractivity: 70.1451 cm^3
• Polarizability: 25.878614 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false