ethyl 2-(2-chloropropanamido)-5-methylthiophene-3-carboxylate

• ChemBase ID: 276717
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: c1(c(cc(s1)C)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)C(Cl)C)C
• InChI: InChI=1S/C11H14ClNO3S/c1-4-16-11(15)8-5-6(2)17-10(8)13-9(14)7(3)12/h5,7H,4H2,1-3H3,(H,13,14)
• InChIKey: VZZFKEVQOJQAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropropanamido)-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloropropanamido)-5-methylthiophene-3-carboxylate
• Synonyms: ethyl 2-(2-chloropropanamido)-5-methylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD19168044
• PubChem SID: 164332627
• PubChem CID: 54594322

CALCULATED PROPERTIES

• Acid pKa: 9.995446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9196348
• LogD (pH = 7.4): 3.9186018
• Log P: 3.919648
• Molar Refractivity: 68.264 cm^3
• Polarizability: 25.713507 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.503

Product Information

• Purity: 95%