4-chloro-2-(4-methyl-3-nitrophenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 244627
• Molecular Formular: C13H8ClN3O2S
• Molecular Mass: 305.73952
• Monoisotopic Mass: 305.00257519
• SMILES: n1c(nc(c2c1scc2)Cl)c1cc([N+](=O)[O-])c(cc1)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)c1nc(Cl)c2c(n1)scc2
• InChI: InChI=1S/C13H8ClN3O2S/c1-7-2-3-8(6-10(7)17(18)19)12-15-11(14)9-4-5-20-13(9)16-12/h2-6H,1H3
• InChIKey: VFZCVGPCRWMZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-methyl-3-nitrophenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(4-methyl-3-nitrophenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-(4-methyl-3-nitrophenyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660516
• PubChem SID: 164300537
• PubChem CID: 4961792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.924548
• LogD (pH = 7.4): 4.924551
• Log P: 4.924551
• Molar Refractivity: 89.6581 cm^3
• Polarizability: 29.939287 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%