ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate

C23H26F3N3O4S2 — CID 139756456

About ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate

ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate (PubChem CID 139756456) has the molecular formula C23H26F3N3O4S2 and a molecular weight of 529.61 g/mol. Its IUPAC name is ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
• PubChem CID: 139756456
• Molecular Formula: C23H26F3N3O4S2
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
• SMILES: CCOC(=O)n1c(SCc2nccc(SCCOCCOCC(F)(F)F)c2C)nc2ccccc21
• InChI: InChI=1S/C23H26F3N3O4S2/c1-3-33-22(30)29-19-7-5-4-6-17(19)28-21(29)35-14-18-16(2)20(8-9-27-18)34-13-12-31-10-11-32-15-23(24,25)26/h4-9H,3,10-15H2,1-2H3
• InChIKey: KMKZTFHAWYDTBL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 75.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

The IUPAC name of ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate (CID 139756456) is ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate.

What is the SMILES notation for ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

The canonical SMILES for ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate is CCOC(=O)n1c(SCc2nccc(SCCOCCOCC(F)(F)F)c2C)nc2ccccc21.

What is the InChIKey of ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

The InChIKey is KMKZTFHAWYDTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S2/c1-3-33-22(30)29-19-7-5-4-6-17(19)28-21(29)35-14-18-16(2)20(8-9-27-18)34-13-12-31-10-11-32-15-23(24,25)26/h4-9H,3,10-15H2,1-2H3.

What are the key properties of ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate?

ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate has a molecular weight of 529.61 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 139756456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).