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

• ChemBase ID: 253928
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: N1(C(=O)C(Cl)C)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C(Cl)C
• InChI: InChI=1S/C10H12ClNOS/c1-7(11)10(13)12-4-2-9-8(6-12)3-5-14-9/h3,5,7H,2,4,6H2,1H3
• InChIKey: PWKBWZRQYRSKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09935285
• PubChem SID: 164309838
• PubChem CID: 24696613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.200415
• LogD (pH = 7.4): 2.200415
• Log P: 2.200415
• Molar Refractivity: 58.4289 cm^3
• Polarizability: 22.380516 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%