3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline

C19H15F3N4OS — CID 129100098

IUPAC3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline
SMILESCCSc1cc2ccccc2nc1-c1nc2cc(OC(F)(F)F)cnc2n1C
InChIInChI=1S/C19H15F3N4OS/c1-3-28-15-8-11-6-4-5-7-13(11)24-16(15)18-25-14-9-12(27-19(20,21)22)10-23-17(14)26(18)2/h4-10H,3H2,1-2H3
InChIKeyCWIUECRNVQORPM-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.19
Rot. Bonds4

About 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline

3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline (PubChem CID 129100098) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline.

Molecular Properties

Compound Name3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline
PubChem CID129100098
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline
SMILESCCSc1cc2ccccc2nc1-c1nc2cc(OC(F)(F)F)cnc2n1C
InChIInChI=1S/C19H15F3N4OS/c1-3-28-15-8-11-6-4-5-7-13(11)24-16(15)18-25-14-9-12(27-19(20,21)22)10-23-17(14)26(18)2/h4-10H,3H2,1-2H3
InChIKeyCWIUECRNVQORPM-UHFFFAOYSA-N
XLogP5.19
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline?
The IUPAC name of 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline (CID 129100098) is 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline.
What is the SMILES notation for 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline?
The canonical SMILES for 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline is CCSc1cc2ccccc2nc1-c1nc2cc(OC(F)(F)F)cnc2n1C.
What is the InChIKey of 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline?
The InChIKey is CWIUECRNVQORPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-3-28-15-8-11-6-4-5-7-13(11)24-16(15)18-25-14-9-12(27-19(20,21)22)10-23-17(14)26(18)2/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline?
3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline has a molecular weight of 404.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethoxy)imidazo[4,5-b]pyridin-2-yl]quinoline is sourced from PubChem (CID 129100098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).