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

• ChemBase ID: 234292
• Molecular Formular: C17H10Cl2N2S2
• Molecular Mass: 377.3107
• Monoisotopic Mass: 375.96624569
• SMILES: c12c(nc(nc2Cl)Cc2ccc(Cl)cc2)scc1c1sccc1
• Canonical SMILES: Clc1ccc(cc1)Cc1nc(Cl)c2c(n1)scc2c1cccs1
• InChI: InChI=1S/C17H10Cl2N2S2/c18-11-5-3-10(4-6-11)8-14-20-16(19)15-12(9-23-17(15)21-14)13-2-1-7-22-13/h1-7,9H,8H2
• InChIKey: VFAXNCAFAATOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(4-chlorophenyl)methyl]-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-[(4-chlorophenyl)methyl]-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-(4-chlorobenzyl)-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660716
• PubChem SID: 164290202
• PubChem CID: 4584054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2924004
• LogD (pH = 7.4): 6.2924023
• Log P: 6.2924023
• Molar Refractivity: 98.0583 cm^3
• Polarizability: 38.83515 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%