2-chloro-1-[4-(thiophen-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 252388
• Molecular Formular: C13H12ClNOS2
• Molecular Mass: 297.82348
• Monoisotopic Mass: 297.00488369
• SMILES: N1(C(c2c(scc2)CC1)c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1c1cccs1)ccs2
• InChI: InChI=1S/C13H12ClNOS2/c14-8-12(16)15-5-3-10-9(4-7-18-10)13(15)11-2-1-6-17-11/h1-2,4,6-7,13H,3,5,8H2
• InChIKey: ZCRFRMSPOHWZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(thiophen-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(thiophen-2-yl)-4H,6H,7H-thieno[3,2-c]pyridin-5-yl]ethanone
• Synonyms: 5-(chloroacetyl)-4-thien-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Database IDs

• MDL Number: MFCD08691112
• PubChem SID: 164308298
• PubChem CID: 16227195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.328772
• LogD (pH = 7.4): 3.328772
• Log P: 3.328772
• Molar Refractivity: 75.1077 cm^3
• Polarizability: 28.794199 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%