ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)thiophene-3-carboxylate

• ChemBase ID: 235583
• Molecular Formular: C20H18ClNO3S
• Molecular Mass: 387.87982
• Monoisotopic Mass: 387.06959212
• SMILES: c1(c(cc(s1)c1ccc(cc1)Cl)C(=O)OCC)n1c(cc(c1C)C=O)C
• Canonical SMILES: CCOC(=O)c1cc(sc1n1c(C)cc(c1C)C=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClNO3S/c1-4-25-20(24)17-10-18(14-5-7-16(21)8-6-14)26-19(17)22-12(2)9-15(11-23)13(22)3/h5-11H,4H2,1-3H3
• InChIKey: LXCHBELRQSVJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
• Synonyms: ethyl 5-(4-chlorophenyl)-2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD06357859
• PubChem SID: 164291493
• PubChem CID: 2512579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2987
• LogD (pH = 7.4): 4.2987
• Log P: 4.2987
• Molar Refractivity: 115.4585 cm^3
• Polarizability: 40.816563 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.718

Product Information

• Purity: 95%