3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C17H14F3N3O3S2 — CID 166109213

IUPAC3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC1c2sc(-c3noc(C(F)(F)F)n3)cc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14F3N3O3S2/c1-10-14-11(7-8-23(10)28(24,25)12-5-3-2-4-6-12)9-13(27-14)15-21-16(26-22-15)17(18,19)20/h2-6,9-10H,7-8H2,1H3
InChIKeyUYJAFBBFMQVTMZ-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.12
Rot. Bonds3

About 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 166109213) has the molecular formula C17H14F3N3O3S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID166109213
Molecular FormulaC17H14F3N3O3S2
Molecular Weight429.45 g/mol
Exact Mass429.04
IUPAC Name3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC1c2sc(-c3noc(C(F)(F)F)n3)cc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14F3N3O3S2/c1-10-14-11(7-8-23(10)28(24,25)12-5-3-2-4-6-12)9-13(27-14)15-21-16(26-22-15)17(18,19)20/h2-6,9-10H,7-8H2,1H3
InChIKeyUYJAFBBFMQVTMZ-UHFFFAOYSA-N
XLogP4.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166109388
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
cyclobutyl-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 166109377
N-propyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 166109247
N-phenyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 166109485
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175784288
3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461752
3-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166109272
N-[3-(difluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 166109340
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
7-(benzenesulfonyl)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 91957048

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 166109213) is 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CC1c2sc(-c3noc(C(F)(F)F)n3)cc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is UYJAFBBFMQVTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S2/c1-10-14-11(7-8-23(10)28(24,25)12-5-3-2-4-6-12)9-13(27-14)15-21-16(26-22-15)17(18,19)20/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 429.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzenesulfonyl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166109213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).