3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

C24H23FN2O6S — CID 138710157

IUPAC3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)oc3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C24H23FN2O6S/c1-4-32-21-11-15(9-10-20(21)31-2)19(14-34(3,29)30)27-23-22(33-24(27)28)12-16(13-26-23)17-7-5-6-8-18(17)25/h5-13,19H,4,14H2,1-3H3
InChIKeyQBAXQOSDICMSSE-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.84
Rot. Bonds8

About 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 138710157) has the molecular formula C24H23FN2O6S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID138710157
Molecular FormulaC24H23FN2O6S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)oc3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C24H23FN2O6S/c1-4-32-21-11-15(9-10-20(21)31-2)19(14-34(3,29)30)27-23-22(33-24(27)28)12-16(13-26-23)17-7-5-6-8-18(17)25/h5-13,19H,4,14H2,1-3H3
InChIKeyQBAXQOSDICMSSE-UHFFFAOYSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 138710133
6-(2,3-difluorophenyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 138710382
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710064
2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
CID 138735333
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
3-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710204
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072
6-chloro-1-(2,2-difluoroethyl)-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one;3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,6-bis[(2-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-one;3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(4-methylpyridazin-3-yl)-1H-imidazo[4,5-b]pyridin-2-one;3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenoxy]-1H-imidazo[4,5-b]pyridin-2-one
CID 162087168
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710242
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
CID 139306714

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 138710157) is 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)oc3cc(-c4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is QBAXQOSDICMSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O6S/c1-4-32-21-11-15(9-10-20(21)31-2)19(14-34(3,29)30)27-23-22(33-24(27)28)12-16(13-26-23)17-7-5-6-8-18(17)25/h5-13,19H,4,14H2,1-3H3.
What are the key properties of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 486.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).