5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol

C20H20F3N3OS — CID 162575847

About 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol

5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol (PubChem CID 162575847) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol.

Molecular Properties

• Compound Name: 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol
• PubChem CID: 162575847
• Molecular Formula: C20H20F3N3OS
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.13
• IUPAC Name: 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol
• SMILES: C=C(C)Cc1cc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(SCC)cc1O
• InChI: InChI=1S/C20H20F3N3OS/c1-5-28-17-9-16(27)12(6-11(2)3)7-13(17)19-25-14-8-18(20(21,22)23)24-10-15(14)26(19)4/h7-10,27H,2,5-6H2,1,3-4H3
• InChIKey: XNQGRHJUCVMCSJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol?

The IUPAC name of 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol (CID 162575847) is 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol.

What is the SMILES notation for 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol?

The canonical SMILES for 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol is C=C(C)Cc1cc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(SCC)cc1O.

What is the InChIKey of 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol?

The InChIKey is XNQGRHJUCVMCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c1-5-28-17-9-16(27)12(6-11(2)3)7-13(17)19-25-14-8-18(20(21,22)23)24-10-15(14)26(19)4/h7-10,27H,2,5-6H2,1,3-4H3.

What are the key properties of 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol?

5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol has a molecular weight of 407.46 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfanyl-2-(2-methylprop-2-enyl)-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenol is sourced from PubChem (CID 162575847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).