ethyl 2-(2-chloroacetamido)-4H,5H,6H-thieno[2,3-b]thiopyran-3-carboxylate

• ChemBase ID: 232301
• Molecular Formular: C12H14ClNO3S2
• Molecular Mass: 319.82746
• Monoisotopic Mass: 319.01036299
• SMILES: c1(c(c2c(s1)SCCC2)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CCCS2
• InChI: InChI=1S/C12H14ClNO3S2/c1-2-17-11(16)9-7-4-3-5-18-12(7)19-10(9)14-8(15)6-13/h2-6H2,1H3,(H,14,15)
• InChIKey: NLGGXYLSKHSQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4H,5H,6H-thieno[2,3-b]thiopyran-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4H,5H,6H-thieno[2,3-b]thiopyran-3-carboxylate
• Synonyms: 2-(2-Chloro-acetylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04621448
• PubChem SID: 164288211
• PubChem CID: 2393447

CALCULATED PROPERTIES

• Acid pKa: 9.933974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8799
• LogD (pH = 7.4): 3.8787103
• Log P: 3.8799152
• Molar Refractivity: 78.5924 cm^3
• Polarizability: 29.886911 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.606

Product Information

• Purity: 95%