ethyl 6-amino-1-oxo-2H,3H,4H-1λ4,7-thieno[2,3-b][1λ4]thiopyran-5-carboxylate

• ChemBase ID: 232300
• Molecular Formular: C10H13NO3S2
• Molecular Mass: 259.34512
• Monoisotopic Mass: 259.03368528
• SMILES: c12sc(c(c1CCCS2=O)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCS2=O
• InChI: InChI=1S/C10H13NO3S2/c1-2-14-9(12)7-6-4-3-5-16(13)10(6)15-8(7)11/h2-5,11H2,1H3
• InChIKey: VBLGDXLIKPPCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-1-oxo-2H,3H,4H-1λ^4,7-thieno[2,3-b][1λ^4]thiopyran-5-carboxylate
• IUPAC Traditional name: ethyl 6-amino-1-oxo-2H,3H,4H-1λ^4,7-thieno[2,3-b][1λ^4]thiopyran-5-carboxylate
• Synonyms: 2-Amino-7-oxo-4,5,6,7-tetrahydro-7lambda*4*-thieno[2,3-b]thiopyran-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04621536
• PubChem SID: 164288210
• PubChem CID: 2393622

CALCULATED PROPERTIES

• Acid pKa: 16.592693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6370997
• LogD (pH = 7.4): 1.6370997
• Log P: 1.6370997
• Molar Refractivity: 65.2023 cm^3
• Polarizability: 24.893269 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%