methyl 6H-thieno[2,3-b]pyrrole-5-carboxylate

• ChemBase ID: 88747
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: [nH]1c2c(cc1C(=O)OC)ccs2
• Canonical SMILES: COC(=O)c1cc2c([nH]1)scc2
• InChI: InChI=1S/C8H7NO2S/c1-11-8(10)6-4-5-2-3-12-7(5)9-6/h2-4,9H,1H3
• InChIKey: YBIAQTPXONLBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6H-thieno[2,3-b]pyrrole-5-carboxylate
• IUPAC Traditional name: methyl 6H-thieno[2,3-b]pyrrole-5-carboxylate
• Synonyms: 5-(Methoxycarbonyl)-6H-thieno[2,3-b]pyrrole; Methyl 6H-thieno[2,3-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 118465-49-9
• MDL Number: MFCD07772830
• PubChem SID: 162075656
• PubChem CID: 7164601

CALCULATED PROPERTIES

• Acid pKa: 8.334361
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.130674
• LogD (pH = 7.4): 2.0895905
• Log P: 2.1312313
• Molar Refractivity: 45.0776 cm^3
• Polarizability: 17.974281 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%