3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one

C17H21N3O4S — CID 167985167

IUPAC3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCCS(=O)(=O)CCc1noc(CCC2Cc3ccccc3NC2=O)n1
InChIInChI=1S/C17H21N3O4S/c1-2-25(22,23)10-9-15-19-16(24-20-15)8-7-13-11-12-5-3-4-6-14(12)18-17(13)21/h3-6,13H,2,7-11H2,1H3,(H,18,21)
InChIKeyURENHIAAMSUWFT-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.79
Rot. Bonds7

About 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one

3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 167985167) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID167985167
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCCS(=O)(=O)CCc1noc(CCC2Cc3ccccc3NC2=O)n1
InChIInChI=1S/C17H21N3O4S/c1-2-25(22,23)10-9-15-19-16(24-20-15)8-7-13-11-12-5-3-4-6-14(12)18-17(13)21/h3-6,13H,2,7-11H2,1H3,(H,18,21)
InChIKeyURENHIAAMSUWFT-UHFFFAOYSA-N
XLogP1.79
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one (CID 167985167) is 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one is CCS(=O)(=O)CCc1noc(CCC2Cc3ccccc3NC2=O)n1.
What is the InChIKey of 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is URENHIAAMSUWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-25(22,23)10-9-15-19-16(24-20-15)8-7-13-11-12-5-3-4-6-14(12)18-17(13)21/h3-6,13H,2,7-11H2,1H3,(H,18,21).
What are the key properties of 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one?
3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 363.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-ethylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 167985167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).