(4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H11F4N3O3S — CID 166109279

IUPAC(4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCc2cc(-c3noc(C(F)(F)F)n3)sc2C1
InChIInChI=1S/C17H11F4N3O3S/c18-10-1-3-11(4-2-10)26-16(25)24-6-5-9-7-12(28-13(9)8-24)14-22-15(27-23-14)17(19,20)21/h1-4,7H,5-6,8H2
InChIKeyXHAYKXDQEHKAMH-UHFFFAOYSA-N
MW413.35 g/mol
LogP4.51
Rot. Bonds2

About (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 166109279) has the molecular formula C17H11F4N3O3S and a molecular weight of 413.35 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID166109279
Molecular FormulaC17H11F4N3O3S
Molecular Weight413.35 g/mol
Exact Mass413.05
IUPAC Name(4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCc2cc(-c3noc(C(F)(F)F)n3)sc2C1
InChIInChI=1S/C17H11F4N3O3S/c18-10-1-3-11(4-2-10)26-16(25)24-6-5-9-7-12(28-13(9)8-24)14-22-15(27-23-14)17(19,20)21/h1-4,7H,5-6,8H2
InChIKeyXHAYKXDQEHKAMH-UHFFFAOYSA-N
XLogP4.51
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 166109279) is (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is O=C(Oc1ccc(F)cc1)N1CCc2cc(-c3noc(C(F)(F)F)n3)sc2C1.
What is the InChIKey of (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is XHAYKXDQEHKAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3S/c18-10-1-3-11(4-2-10)26-16(25)24-6-5-9-7-12(28-13(9)8-24)14-22-15(27-23-14)17(19,20)21/h1-4,7H,5-6,8H2.
What are the key properties of (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
(4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 413.35 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 166109279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).