2-methyl-3-(thiophene-2-carbonyl)indolizine-1-carbaldehyde

• ChemBase ID: 228949
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: c1(n2c(c(c1C)C=O)cccc2)C(=O)c1sccc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1cccs1
• InChI: InChI=1S/C15H11NO2S/c1-10-11(9-17)12-5-2-3-7-16(12)14(10)15(18)13-6-4-8-19-13/h2-9H,1H3
• InChIKey: NKVXBYYGVBAWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(thiophene-2-carbonyl)indolizine-1-carbaldehyde
• IUPAC Traditional name: 2-methyl-3-(thiophene-2-carbonyl)indolizine-1-carbaldehyde
• Synonyms: 2-Methyl-3-(thiophene-2-carbonyl)-indolizine-1-carbaldehyde

Database IDs

• MDL Number: MFCD06337665
• PubChem SID: 164284859
• PubChem CID: 2121152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.127919
• LogD (pH = 7.4): 3.127919
• Log P: 3.127919
• Molar Refractivity: 77.1088 cm^3
• Polarizability: 28.835512 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%