4-methyl-4H-thieno[3,2-b]pyrrole-5-carbaldehyde

• ChemBase ID: 101238
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: n1(c2c(cc1C=O)scc2)C
• Canonical SMILES: O=Cc1cc2c(n1C)ccs2
• InChI: InChI=1S/C8H7NOS/c1-9-6(5-10)4-8-7(9)2-3-11-8/h2-5H,1H3
• InChIKey: XFKPNQZVRPOJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4H-thieno[3,2-b]pyrrole-5-carbaldehyde
• IUPAC Traditional name: 4-methylthieno[3,2-b]pyrrole-5-carbaldehyde
• Synonyms: 4-methyl-4H-thieno[3,2-b]pyrrole-5-carbaldehyde

Database IDs

• CAS Number: 121933-60-6
• MDL Number: MFCD07772837
• PubChem SID: 162087049
• PubChem CID: 7164609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8147354
• LogD (pH = 7.4): 1.8147354
• Log P: 1.8147354
• Molar Refractivity: 45.3926 cm^3
• Polarizability: 17.834599 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%