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

• ChemBase ID: 116666
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: c1(c(c[nH]c1C)c1sccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]cc1c1cccs1
• InChI: InChI=1S/C12H13NO2S/c1-3-15-12(14)11-8(2)13-7-9(11)10-5-4-6-16-10/h4-7,13H,3H2,1-2H3
• InChIKey: KFQRWCOBSLPRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-(thiophen-2-yl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-(thiophen-2-yl)-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2-methyl-4-(2-thienyl)-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD16653082
• PubChem SID: 162101726
• PubChem CID: 33678855

CALCULATED PROPERTIES

• Acid pKa: 12.871408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0373495
• LogD (pH = 7.4): 3.0373483
• Log P: 3.0373495
• Molar Refractivity: 64.7665 cm^3
• Polarizability: 25.672663 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.517

Product Information

• Purity: 95+%