ethyl 5-(2-chloro-2-oxoacetyl)-2-methyl-4-(thiophen-2-yl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 116667
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: c1(c([nH]c(c1C(=O)OCC)C)C(=O)C(=O)Cl)c1sccc1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1c1cccs1)C(=O)C(=O)Cl
• InChI: InChI=1S/C14H12ClNO4S/c1-3-20-14(19)9-7(2)16-11(12(17)13(15)18)10(9)8-5-4-6-21-8/h4-6,16H,3H2,1-2H3
• InChIKey: UADQELKFIGSKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-chloro-2-oxoacetyl)-2-methyl-4-(thiophen-2-yl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(2-chloro-2-oxoacetyl)-2-methyl-4-(thiophen-2-yl)-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 5-[chloro(oxo)acetyl]-2-methyl-4-(2-thienyl)-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD16653083
• PubChem SID: 162101593
• PubChem CID: 33678859

CALCULATED PROPERTIES

• Acid pKa: 8.525227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0075626
• LogD (pH = 7.4): 2.980504
• Log P: 3.007922
• Molar Refractivity: 80.7002 cm^3
• Polarizability: 31.43193 Å^3
• Polar Surface Area: 76.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.609

Product Information

• Purity: 95+%