ethyl 2-amino-6,6-dioxo-4H,5H,7H-1,6λ6-thieno[2,3-c][1λ6]thiopyran-3-carboxylate

• ChemBase ID: 247911
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: c1(c(sc2c1CCS(=O)(=O)C2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCS(=O)(=O)C2
• InChI: InChI=1S/C10H13NO4S2/c1-2-15-10(12)8-6-3-4-17(13,14)5-7(6)16-9(8)11/h2-5,11H2,1H3
• InChIKey: QXEOGEHYHZTZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6,6-dioxo-4H,5H,7H-1,6λ^6-thieno[2,3-c][1λ^6]thiopyran-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6,6-dioxo-4H,5H,7H-1,6λ^6-thieno[2,3-c][1λ^6]thiopyran-3-carboxylate
• Synonyms: ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate 6,6-dioxide

Database IDs

• MDL Number: MFCD06655492
• PubChem SID: 164303821
• PubChem CID: 2998518

CALCULATED PROPERTIES

• Acid pKa: 16.91434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0280046
• LogD (pH = 7.4): 1.0280046
• Log P: 1.0280046
• Molar Refractivity: 65.3997 cm^3
• Polarizability: 25.518457 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.685

Product Information

• Purity: 95%