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

C19H15ClF3N3O3S — CID 166109373

IUPAC2-(4-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C19H15ClF3N3O3S/c1-10-6-12(20)2-3-13(10)28-9-16(27)26-5-4-14-11(8-26)7-15(30-14)17-24-18(29-25-17)19(21,22)23/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyXFEPWWIIYKAIMX-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.74
Rot. Bonds4

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

2-(4-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 166109373) has the molecular formula C19H15ClF3N3O3S and a molecular weight of 457.86 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-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-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID166109373
Molecular FormulaC19H15ClF3N3O3S
Molecular Weight457.86 g/mol
Exact Mass457.05
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C19H15ClF3N3O3S/c1-10-6-12(20)2-3-13(10)28-9-16(27)26-5-4-14-11(8-26)7-15(30-14)17-24-18(29-25-17)19(21,22)23/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyXFEPWWIIYKAIMX-UHFFFAOYSA-N
XLogP4.74
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-2-methylphenoxy)-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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Related Compounds

2-(3,5-dichlorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109514
2-(3-fluorophenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109292
2-(propan-2-ylamino)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109435
2-phenyl-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109417
2-(4-methoxyphenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109464
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
N-phenyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 166109485
N-(2,3-difluorophenyl)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 166109327
N-(5-methyl-1,3-thiazol-2-yl)-2-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 166109553
N-propyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 166109247
2-(4-chloro-2-methylphenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998847
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-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-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 166109373) is 2-(4-chloro-2-methylphenoxy)-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-chloro-2-methylphenoxy)-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-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-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 XFEPWWIIYKAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3S/c1-10-6-12(20)2-3-13(10)28-9-16(27)26-5-4-14-11(8-26)7-15(30-14)17-24-18(29-25-17)19(21,22)23/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-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 457.86 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-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 166109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).