2,3,3-trichloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)prop-2-en-1-one

• ChemBase ID: 81723
• Molecular Formular: C13H11Cl3N4OS
• Molecular Mass: 377.67664
• Monoisotopic Mass: 375.97191503
• SMILES: N1(C(=O)C(=C(Cl)Cl)Cl)CCN(c2ncnc3c2ccs3)CC1
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)N1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C13H11Cl3N4OS/c14-9(10(15)16)13(21)20-4-2-19(3-5-20)11-8-1-6-22-12(8)18-7-17-11/h1,6-7H,2-5H2
• InChIKey: IDWLOSSOMOVMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 2,3,3-trichloro-1-(4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)prop-2-en-1-one
• Synonyms: 2,3,3-trichloro-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazino)-2-propen-1-one

Database IDs

• MDL Number: MFCD01312413
• PubChem SID: 162068842
• PubChem CID: 2777676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9582436
• LogD (pH = 7.4): 2.96917
• Log P: 2.9693112
• Molar Refractivity: 100.917 cm^3
• Polarizability: 34.053646 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true