5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C23H22F3N3OS2 — CID 134450548

About 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 134450548) has the molecular formula C23H22F3N3OS2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
• PubChem CID: 134450548
• Molecular Formula: C23H22F3N3OS2
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.12
• IUPAC Name: 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
• SMILES: CCSc1cc(-c2ccc(C)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
• InChI: InChI=1S/C23H22F3N3OS2/c1-5-29-18(23(24,25)26)11-15-19(22(29)30)28(4)21(27-15)20-17(31-6-2)12-16(32-20)14-9-7-13(3)8-10-14/h7-12H,5-6H2,1-4H3
• InChIKey: COKUWNPBWROYDE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 39.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 134450548) is 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc(-c2ccc(C)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C.

What is the InChIKey of 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The InChIKey is COKUWNPBWROYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3OS2/c1-5-29-18(23(24,25)26)11-15-19(22(29)30)28(4)21(27-15)20-17(31-6-2)12-16(32-20)14-9-7-13(3)8-10-14/h7-12H,5-6H2,1-4H3.

What are the key properties of 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 477.58 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 134450548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).