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

• ChemBase ID: 261663
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: N1(C(=O)CCCl)Cc2c(scc2)CC1
• Canonical SMILES: ClCCC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C10H12ClNOS/c11-4-1-10(13)12-5-2-9-8(7-12)3-6-14-9/h3,6H,1-2,4-5,7H2
• InChIKey: AHJDNRQYCDLFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732941
• PubChem SID: 164317573
• PubChem CID: 16786195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8686633
• LogD (pH = 7.4): 1.8686633
• Log P: 1.8686633
• Molar Refractivity: 58.6344 cm^3
• Polarizability: 22.377043 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 - 14°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%