2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C17H11F6N3O3S2 — CID 142460897

IUPAC2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2cc(C(F)(F)F)oc12
InChIInChI=1S/C17H11F6N3O3S2/c1-3-31(27,28)14-12-9(5-11(29-12)17(21,22)23)30-13(14)15-25-7-4-10(16(18,19)20)24-6-8(7)26(15)2/h4-6H,3H2,1-2H3
InChIKeyZQHOQASXYDMZDY-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.27
Rot. Bonds3

About 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 142460897) has the molecular formula C17H11F6N3O3S2 and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID142460897
Molecular FormulaC17H11F6N3O3S2
Molecular Weight483.42 g/mol
Exact Mass483.01
IUPAC Name2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2cc(C(F)(F)F)oc12
InChIInChI=1S/C17H11F6N3O3S2/c1-3-31(27,28)14-12-9(5-11(29-12)17(21,22)23)30-13(14)15-25-7-4-10(16(18,19)20)24-6-8(7)26(15)2/h4-6H,3H2,1-2H3
InChIKeyZQHOQASXYDMZDY-UHFFFAOYSA-N
XLogP5.27
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 142460897) is 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)sc2cc(C(F)(F)F)oc12.
What is the InChIKey of 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is ZQHOQASXYDMZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O3S2/c1-3-31(27,28)14-12-9(5-11(29-12)17(21,22)23)30-13(14)15-25-7-4-10(16(18,19)20)24-6-8(7)26(15)2/h4-6H,3H2,1-2H3.
What are the key properties of 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 483.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfonyl-2-(trifluoromethyl)thieno[3,2-b]furan-5-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 142460897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).