1-(2,5-dimethoxyphenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ6,1,3-[1λ6]thieno[3,4-d]imidazole-5,5-dione

• ChemBase ID: 122090
• Molecular Formular: C13H16N2O4S2
• Molecular Mass: 328.40714
• Monoisotopic Mass: 328.055149
• SMILES: N1(C(=NC2C1CS(=O)(=O)C2)S)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1N1C2CS(=O)(=O)CC2N=C1S)OC
• InChI: InChI=1S/C13H16N2O4S2/c1-18-8-3-4-12(19-2)10(5-8)15-11-7-21(16,17)6-9(11)14-13(15)20/h3-5,9,11H,6-7H2,1-2H3,(H,14,20)
• InChIKey: RUOWZPYDIBDWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazole-5,5-dione
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-2-sulfanyl-3aH,4H,6H,6aH-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazole-5,5-dione
• Synonyms: 1-(2,5-dimethoxyphenyl)-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide

Database IDs

• PubChem SID: 162216443
• PubChem CID: 16394790

CALCULATED PROPERTIES

• Acid pKa: 6.57973
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.865833
• LogD (pH = 7.4): 0.1860059
• Log P: 0.8981614
• Molar Refractivity: 81.2775 cm^3
• Polarizability: 32.308754 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true