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

C19H16F3N3O3S — CID 166109313

IUPAC2-(2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C19H16F3N3O3S/c1-11-4-2-3-5-13(11)27-10-16(26)25-7-6-14-12(9-25)8-15(29-14)17-23-18(28-24-17)19(20,21)22/h2-5,8H,6-7,9-10H2,1H3
InChIKeyABOJJBBVSHQCSY-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.09
Rot. Bonds4

About 2-(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-(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 166109313) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-(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-(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 CID166109313
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name2-(2-methylphenoxy)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C19H16F3N3O3S/c1-11-4-2-3-5-13(11)27-10-16(26)25-7-6-14-12(9-25)8-15(29-14)17-23-18(28-24-17)19(20,21)22/h2-5,8H,6-7,9-10H2,1H3
InChIKeyABOJJBBVSHQCSY-UHFFFAOYSA-N
XLogP4.09
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(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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Frequently Asked Questions

What is the IUPAC name of 2-(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-(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 166109313) is 2-(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-(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-(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 Cc1ccccc1OCC(=O)N1CCc2sc(-c3noc(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 2-(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 ABOJJBBVSHQCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-11-4-2-3-5-13(11)27-10-16(26)25-7-6-14-12(9-25)8-15(29-14)17-23-18(28-24-17)19(20,21)22/h2-5,8H,6-7,9-10H2,1H3.
What are the key properties of 2-(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-(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 423.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 166109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).