2-chloro-1-{4-ethyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 252386
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: N1(C(c2c(scc2)CC1)CC)C(=O)CCl
• Canonical SMILES: CCC1N(CCc2c1ccs2)C(=O)CCl
• InChI: InChI=1S/C11H14ClNOS/c1-2-9-8-4-6-15-10(8)3-5-13(9)11(14)7-12/h4,6,9H,2-3,5,7H2,1H3
• InChIKey: ZYOBJILPBCUEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-ethyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-ethyl-4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone
• Synonyms: 2-chloro-1-{4-ethyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

Database IDs

• MDL Number: MFCD12798430
• PubChem SID: 164308296
• PubChem CID: 54592427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.570748
• LogD (pH = 7.4): 2.570748
• Log P: 2.570748
• Molar Refractivity: 62.8778 cm^3
• Polarizability: 24.208542 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%