ethyl 4-formyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 86333
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: n1(c(c(c(c1C)C=O)C(=O)OCC)C)Cc1cccs1
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C=O)C)Cc1cccs1
• InChI: InChI=1S/C15H17NO3S/c1-4-19-15(18)14-11(3)16(10(2)13(14)9-17)8-12-6-5-7-20-12/h5-7,9H,4,8H2,1-3H3
• InChIKey: XGNWYRXJIRVWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
• Synonyms: ethyl 4-formyl-2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175276-54-7
• MDL Number: MFCD00221061
• PubChem SID: 162073449
• PubChem CID: 2798490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3860705
• LogD (pH = 7.4): 3.3860705
• Log P: 3.3860705
• Molar Refractivity: 80.8733 cm^3
• Polarizability: 29.766802 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%