2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C29H26FN7O3S — CID 46253833

About 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 46253833) has the molecular formula C29H26FN7O3S and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 46253833
• Molecular Formula: C29H26FN7O3S
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc2nc(SCC(=O)Nc3ccccc3F)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
• InChI: InChI=1S/C29H26FN7O3S/c1-17-31-21-10-6-7-11-23(21)36(17)13-12-26-34-28-18-14-24(39-2)25(40-3)15-22(18)33-29(37(28)35-26)41-16-27(38)32-20-9-5-4-8-19(20)30/h4-11,14-15H,12-13,16H2,1-3H3,(H,32,38)
• InChIKey: BOAJFIDUADTJGN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 46253833) is 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is COc1cc2nc(SCC(=O)Nc3ccccc3F)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC.

What is the InChIKey of 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The InChIKey is BOAJFIDUADTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3S/c1-17-31-21-10-6-7-11-23(21)36(17)13-12-26-34-28-18-14-24(39-2)25(40-3)15-22(18)33-29(37(28)35-26)41-16-27(38)32-20-9-5-4-8-19(20)30/h4-11,14-15H,12-13,16H2,1-3H3,(H,32,38).

What are the key properties of 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 571.64 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 46253833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).