3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine

C18H13F5N4S2 — CID 130380491

IUPAC3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3n2C)sc2ncccc12
InChIInChI=1S/C18H13F5N4S2/c1-3-28-13-9-5-4-6-24-16(9)29-14(13)15-26-10-7-12(17(19,20)18(21,22)23)25-8-11(10)27(15)2/h4-8H,3H2,1-2H3
InChIKeyTYTKVDZTFGYZGB-UHFFFAOYSA-N
MW444.45 g/mol
LogP6.01
Rot. Bonds4

About 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine

3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine (PubChem CID 130380491) has the molecular formula C18H13F5N4S2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine.

Molecular Properties

Compound Name3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine
PubChem CID130380491
Molecular FormulaC18H13F5N4S2
Molecular Weight444.45 g/mol
Exact Mass444.05
IUPAC Name3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine
SMILESCCSc1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3n2C)sc2ncccc12
InChIInChI=1S/C18H13F5N4S2/c1-3-28-13-9-5-4-6-24-16(9)29-14(13)15-26-10-7-12(17(19,20)18(21,22)23)25-8-11(10)27(15)2/h4-8H,3H2,1-2H3
InChIKeyTYTKVDZTFGYZGB-UHFFFAOYSA-N
XLogP6.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine?
The IUPAC name of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine (CID 130380491) is 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine.
What is the SMILES notation for 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine?
The canonical SMILES for 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine is CCSc1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3n2C)sc2ncccc12.
What is the InChIKey of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine?
The InChIKey is TYTKVDZTFGYZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4S2/c1-3-28-13-9-5-4-6-24-16(9)29-14(13)15-26-10-7-12(17(19,20)18(21,22)23)25-8-11(10)27(15)2/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine?
3-ethylsulfanyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine has a molecular weight of 444.45 g/mol, XLogP of 6.01, 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-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]thieno[2,3-b]pyridine is sourced from PubChem (CID 130380491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).