methyl 5-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase ID: 274097
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: c1(n2c(ccc2C)C)sc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)n1c(C)ccc1C
• InChI: InChI=1S/C12H13NO2S/c1-8-4-5-9(2)13(8)11-7-6-10(16-11)12(14)15-3/h4-7H,1-3H3
• InChIKey: MOSNVAPCYVBPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: methyl 5-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD10496671
• PubChem SID: 164330007
• PubChem CID: 17498021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4855
• LogD (pH = 7.4): 2.4855
• Log P: 2.4855
• Molar Refractivity: 74.1849 cm^3
• Polarizability: 24.27528 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.062

Product Information

• Purity: 95%