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

• ChemBase ID: 122086
• Molecular Formular: C12H14N2O3S2
• Molecular Mass: 298.38116
• Monoisotopic Mass: 298.04458432
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C2CS(=O)(=O)CC2N=C1S
• InChI: InChI=1S/C12H14N2O3S2/c1-17-9-4-2-8(3-5-9)14-11-7-19(15,16)6-10(11)13-12(14)18/h2-5,10-11H,6-7H2,1H3,(H,13,18)
• InChIKey: VIVAZFLKTWZSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216439
• PubChem CID: 3548284

CALCULATED PROPERTIES

• Acid pKa: 6.6488423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0190027
• LogD (pH = 7.4): 0.39110678
• Log P: 1.0558326
• Molar Refractivity: 74.8143 cm^3
• Polarizability: 29.761793 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true