ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 41922
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c1([nH]c2c(c1)scc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C9H9NO2S/c1-2-12-9(11)7-5-8-6(10-7)3-4-13-8/h3-5,10H,2H2,1H3
• InChIKey: BLUDZFMRKHHPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate
• Synonyms: Ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate; 5-(Ethoxycarbonyl)-4H-thieno[3,2-b]pyrrole

Database IDs

• CAS Number: 46193-76-4
• MDL Number: MFCD03425800
• PubChem SID: 162046685
• PubChem CID: 292163

CALCULATED PROPERTIES

• Acid pKa: 8.771089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.238638
• LogD (pH = 7.4): 2.223003
• Log P: 2.2388418
• Molar Refractivity: 50.6858 cm^3
• Polarizability: 20.44982 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 132 °C; 131-132°C
• Partition Coefficient: 1.497

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%