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

• ChemBase ID: 231932
• Molecular Formular: C10H13NO2S2
• Molecular Mass: 243.34572
• Monoisotopic Mass: 243.03877066
• SMILES: c1(c(sc2c1CCCS2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCS2
• InChI: InChI=1S/C10H13NO2S2/c1-2-13-9(12)7-6-4-3-5-14-10(6)15-8(7)11/h2-5,11H2,1H3
• InChIKey: LABKGAIXIOECKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H-thieno[2,3-b]thiopyran-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H-thieno[2,3-b]thiopyran-3-carboxylate
• Synonyms: 2-Amino-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04610261
• PubChem SID: 164287842
• PubChem CID: 2451365

CALCULATED PROPERTIES

• Acid pKa: 17.683668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.275935
• LogD (pH = 7.4): 3.275935
• Log P: 3.275935
• Molar Refractivity: 63.6766 cm^3
• Polarizability: 24.209534 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.523

Product Information

• Purity: 95%