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

C19H15ClF3N3O2S — CID 166109544

IUPAC2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC(C(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClF3N3O2S/c1-10(11-2-4-13(20)5-3-11)17(27)26-7-6-14-12(9-26)8-15(29-14)16-24-18(28-25-16)19(21,22)23/h2-5,8,10H,6-7,9H2,1H3
InChIKeyJJZGLAWTFQFKOH-UHFFFAOYSA-N
MW441.86 g/mol
LogP5.16
Rot. Bonds3

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

2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 166109544) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID166109544
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC(C(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClF3N3O2S/c1-10(11-2-4-13(20)5-3-11)17(27)26-7-6-14-12(9-26)8-15(29-14)16-24-18(28-25-16)19(21,22)23/h2-5,8,10H,6-7,9H2,1H3
InChIKeyJJZGLAWTFQFKOH-UHFFFAOYSA-N
XLogP5.16
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 166109544) is 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is CC(C(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is JJZGLAWTFQFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-10(11-2-4-13(20)5-3-11)17(27)26-7-6-14-12(9-26)8-15(29-14)16-24-18(28-25-16)19(21,22)23/h2-5,8,10H,6-7,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 441.86 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 166109544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).