1H,3H,3aH,4H,9H,9aH-2λ6,4,9-[1λ6]thieno[3,4-b]quinoxaline-2,2-dione

• ChemBase ID: 235622
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: S1(=O)(=O)CC2C(Nc3c(N2)cccc3)C1
• Canonical SMILES: O=S1(=O)CC2C(C1)Nc1c(N2)cccc1
• InChI: InChI=1S/C10H12N2O2S/c13-15(14)5-9-10(6-15)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2
• InChIKey: NWKHHQLOAXTGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,3H,3aH,4H,9H,9aH-2λ^6,4,9-[1λ^6]thieno[3,4-b]quinoxaline-2,2-dione
• IUPAC Traditional name: 1H,3H,3aH,4H,9H,9aH-2λ^6,4,9-[1λ^6]thieno[3,4-b]quinoxaline-2,2-dione
• Synonyms: 1H,3H,3aH,4H,9H,9aH-2$l^{6},4,9-thieno[3,4-b]quinoxaline-2,2-dione

Database IDs

• MDL Number: MFCD00721532
• PubChem SID: 164291532
• PubChem CID: 3044067

CALCULATED PROPERTIES

• Acid pKa: 19.169853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.489007
• LogD (pH = 7.4): -0.47303936
• Log P: -0.47283193
• Molar Refractivity: 59.4188 cm^3
• Polarizability: 22.717764 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%