4-chloro-2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 265723
• Molecular Formular: C15H11ClN2S
• Molecular Mass: 286.77924
• Monoisotopic Mass: 286.03314704
• SMILES: c12c(nc(nc1Cl)C1CC1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(nc2c1c(cs2)c1ccccc1)C1CC1
• InChI: InChI=1S/C15H11ClN2S/c16-13-12-11(9-4-2-1-3-5-9)8-19-15(12)18-14(17-13)10-6-7-10/h1-5,8,10H,6-7H2
• InChIKey: GDFQJKDEJAHULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD12531439
• PubChem SID: 164321633
• PubChem CID: 28366880

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9976573
• LogD (pH = 7.4): 4.997663
• Log P: 4.997663
• Molar Refractivity: 79.0409 cm^3
• Polarizability: 31.674953 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.448

Product Information

• Purity: 95%