2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C22H19ClF3N3OS2 — CID 122648427

IUPAC2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C22H19ClF3N3OS2/c1-4-29-17(22(24,25)26)10-14-18(21(29)30)28(3)20(27-14)19-16(31-5-2)11-15(32-19)12-6-8-13(23)9-7-12/h6-11H,4-5H2,1-3H3
InChIKeyKZOREZCEECSNMF-UHFFFAOYSA-N
MW498.00 g/mol
LogP6.93
Rot. Bonds5

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

2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 122648427) has the molecular formula C22H19ClF3N3OS2 and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID122648427
Molecular FormulaC22H19ClF3N3OS2
Molecular Weight498.00 g/mol
Exact Mass497.06
IUPAC Name2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=1S/C22H19ClF3N3OS2/c1-4-29-17(22(24,25)26)10-14-18(21(29)30)28(3)20(27-14)19-16(31-5-2)11-15(32-19)12-6-8-13(23)9-7-12/h6-11H,4-5H2,1-3H3
InChIKeyKZOREZCEECSNMF-UHFFFAOYSA-N
XLogP6.93
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 122648427) is 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCSc1cc(-c2ccc(Cl)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is KZOREZCEECSNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3OS2/c1-4-29-17(22(24,25)26)10-14-18(21(29)30)28(3)20(27-14)19-16(31-5-2)11-15(32-19)12-6-8-13(23)9-7-12/h6-11H,4-5H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 498.00 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 122648427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).