4-chloro-5-(2-chlorophenyl)-2-(propan-2-yl)thieno[2,3-d]pyrimidine

• ChemBase ID: 250056
• Molecular Formular: C15H12Cl2N2S
• Molecular Mass: 323.24018
• Monoisotopic Mass: 322.00982475
• SMILES: c12c(csc1nc(nc2Cl)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(Cl)nc(n2)C(C)C
• InChI: InChI=1S/C15H12Cl2N2S/c1-8(2)14-18-13(17)12-10(7-20-15(12)19-14)9-5-3-4-6-11(9)16/h3-8H,1-2H3
• InChIKey: WHTFVDZGRRAUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(2-chlorophenyl)-2-(propan-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-(2-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-5-(2-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD07700572
• PubChem SID: 164305966
• PubChem CID: 7129656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0322785
• LogD (pH = 7.4): 6.0322857
• Log P: 6.0322857
• Molar Refractivity: 85.6479 cm^3
• Polarizability: 34.269535 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%