2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C18H13ClF3N3O3S — CID 166109217

IUPAC2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C18H13ClF3N3O3S/c19-11-1-3-12(4-2-11)27-9-15(26)25-6-5-13-10(8-25)7-14(29-13)16-23-17(28-24-16)18(20,21)22/h1-4,7H,5-6,8-9H2
InChIKeyQRWSSAWOZUDRHH-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.43
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 166109217) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID166109217
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C18H13ClF3N3O3S/c19-11-1-3-12(4-2-11)27-9-15(26)25-6-5-13-10(8-25)7-14(29-13)16-23-17(28-24-16)18(20,21)22/h1-4,7H,5-6,8-9H2
InChIKeyQRWSSAWOZUDRHH-UHFFFAOYSA-N
XLogP4.43
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 166109217) is 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is QRWSSAWOZUDRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c19-11-1-3-12(4-2-11)27-9-15(26)25-6-5-13-10(8-25)7-14(29-13)16-23-17(28-24-16)18(20,21)22/h1-4,7H,5-6,8-9H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 443.83 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 166109217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).