2-chloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 81722
• Molecular Formular: C12H13ClN4OS
• Molecular Mass: 296.77582
• Monoisotopic Mass: 296.04985974
• SMILES: N1(c2ncnc3c2ccs3)CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H13ClN4OS/c13-7-10(18)16-2-4-17(5-3-16)11-9-1-6-19-12(9)15-8-14-11/h1,6,8H,2-5,7H2
• InChIKey: SENZJNNRBQJAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)ethanone
• Synonyms: 2-chloro-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazino)-1-ethanone

Database IDs

• MDL Number: MFCD01313743
• PubChem SID: 162068841
• PubChem CID: 2777674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5960137
• LogD (pH = 7.4): 1.6069403
• Log P: 1.6070814
• Molar Refractivity: 75.8316 cm^3
• Polarizability: 28.621225 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true