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

IUPAC5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-c2ccc(C)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=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
InChIKeyCOKUWNPBWROYDE-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.59
Rot. Bonds5

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 Name5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID134450548
Molecular FormulaC23H22F3N3OS2
Molecular Weight477.58 g/mol
Exact Mass477.12
IUPAC Name5-ethyl-2-[3-ethylsulfanyl-5-(4-methylphenyl)thiophen-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCSc1cc(-c2ccc(C)cc2)sc1-c1nc2cc(C(F)(F)F)n(CC)c(=O)c2n1C
InChIInChI=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
InChIKeyCOKUWNPBWROYDE-UHFFFAOYSA-N
XLogP6.59
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).