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

C17H14F3N3O3S2 — CID 166109388

IUPAC3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cccc(S(=O)(=O)N2CCc3cc(-c4noc(C(F)(F)F)n4)sc3C2)c1
InChIInChI=1S/C17H14F3N3O3S2/c1-10-3-2-4-12(7-10)28(24,25)23-6-5-11-8-13(27-14(11)9-23)15-21-16(26-22-15)17(18,19)20/h2-4,7-8H,5-6,9H2,1H3
InChIKeyYPYKEWBKGCZLRL-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.87
Rot. Bonds3

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

3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 166109388) has the molecular formula C17H14F3N3O3S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID166109388
Molecular FormulaC17H14F3N3O3S2
Molecular Weight429.45 g/mol
Exact Mass429.04
IUPAC Name3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cccc(S(=O)(=O)N2CCc3cc(-c4noc(C(F)(F)F)n4)sc3C2)c1
InChIInChI=1S/C17H14F3N3O3S2/c1-10-3-2-4-12(7-10)28(24,25)23-6-5-11-8-13(27-14(11)9-23)15-21-16(26-22-15)17(18,19)20/h2-4,7-8H,5-6,9H2,1H3
InChIKeyYPYKEWBKGCZLRL-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 166109388) is 3-[6-(3-methylphenyl)sulfonyl-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-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cccc(S(=O)(=O)N2CCc3cc(-c4noc(C(F)(F)F)n4)sc3C2)c1.
What is the InChIKey of 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is YPYKEWBKGCZLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S2/c1-10-3-2-4-12(7-10)28(24,25)23-6-5-11-8-13(27-14(11)9-23)15-21-16(26-22-15)17(18,19)20/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[6-(3-methylphenyl)sulfonyl-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 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methylphenyl)sulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166109388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).