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

• ChemBase ID: 122083
• Molecular Formular: C12H13ClN2O3S2
• Molecular Mass: 332.82622
• Monoisotopic Mass: 332.00561197
• SMILES: N1(C(=NC2C1CS(=O)(=O)C2)S)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1C2CS(=O)(=O)CC2N=C1S)Cl
• InChI: InChI=1S/C12H13ClN2O3S2/c1-18-11-3-2-7(13)4-9(11)15-10-6-20(16,17)5-8(10)14-12(15)19/h2-4,8,10H,5-6H2,1H3,(H,14,19)
• InChIKey: YNGCEUOHUHDCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216436
• PubChem CID: 16394779

CALCULATED PROPERTIES

• Acid pKa: 6.425774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6148878
• LogD (pH = 7.4): 0.86703473
• Log P: 1.6598773
• Molar Refractivity: 79.6191 cm^3
• Polarizability: 31.6828 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true