2-chloro-1-{2,5-dimethyl-1-[2-(thiophen-2-yl)ethyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 248569
• Molecular Formular: C14H16ClNOS
• Molecular Mass: 281.80094
• Monoisotopic Mass: 281.06411282
• SMILES: c1(c(n(c(c1)C)CCc1sccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCc1cccs1)C
• InChI: InChI=1S/C14H16ClNOS/c1-10-8-13(14(17)9-15)11(2)16(10)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: NKJXYLWJDFEUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{2,5-dimethyl-1-[2-(thiophen-2-yl)ethyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{2,5-dimethyl-1-[2-(thiophen-2-yl)ethyl]pyrrol-3-yl}ethanone
• Synonyms: 2-chloro-1-[2,5-dimethyl-1-(2-thien-2-ylethyl)-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD06655554
• PubChem SID: 164304479
• PubChem CID: 4962117

CALCULATED PROPERTIES

• Acid pKa: 15.358797
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6969357
• LogD (pH = 7.4): 3.6969357
• Log P: 3.6969357
• Molar Refractivity: 77.5368 cm^3
• Polarizability: 28.906742 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.69

Product Information

• Purity: 95%