3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole

C16H17N3O4S — CID 167752307

IUPAC3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)CCc1noc(-c2ccc(OC)c3ccncc23)n1
InChIInChI=1S/C16H17N3O4S/c1-3-24(20,21)9-7-15-18-16(23-19-15)12-4-5-14(22-2)11-6-8-17-10-13(11)12/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyJAEKYHXKCCMSHP-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.27
Rot. Bonds6

About 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole

3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole (PubChem CID 167752307) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole
PubChem CID167752307
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)CCc1noc(-c2ccc(OC)c3ccncc23)n1
InChIInChI=1S/C16H17N3O4S/c1-3-24(20,21)9-7-15-18-16(23-19-15)12-4-5-14(22-2)11-6-8-17-10-13(11)12/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyJAEKYHXKCCMSHP-UHFFFAOYSA-N
XLogP2.27
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole (CID 167752307) is 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole is CCS(=O)(=O)CCc1noc(-c2ccc(OC)c3ccncc23)n1.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole?
The InChIKey is JAEKYHXKCCMSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-24(20,21)9-7-15-18-16(23-19-15)12-4-5-14(22-2)11-6-8-17-10-13(11)12/h4-6,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole?
3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole has a molecular weight of 347.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethyl)-5-(5-methoxyisoquinolin-8-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 167752307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).