6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C17H15F5N3O3S+ — CID 164588947

IUPAC6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCSc1ccc[n+](O)c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C17H15F5N3O3S/c1-2-29-13-4-3-5-25(27)14(13)11-6-10-8-28-15(26)24(12(10)7-23-11)9-16(18,19)17(20,21)22/h3-7,27H,2,8-9H2,1H3/q+1
InChIKeyGMQXPTWNSBDAKX-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.04
Rot. Bonds5

About 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 164588947) has the molecular formula C17H15F5N3O3S+ and a molecular weight of 436.38 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID164588947
Molecular FormulaC17H15F5N3O3S+
Molecular Weight436.38 g/mol
Exact Mass436.07
IUPAC Name6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCSc1ccc[n+](O)c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C17H15F5N3O3S/c1-2-29-13-4-3-5-25(27)14(13)11-6-10-8-28-15(26)24(12(10)7-23-11)9-16(18,19)17(20,21)22/h3-7,27H,2,8-9H2,1H3/q+1
InChIKeyGMQXPTWNSBDAKX-UHFFFAOYSA-N
XLogP4.04
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Ethylsulfanylpyridin-2-yl)-5-(1,1,2,2-tetrafluoroethoxymethyl)pyridine
CID 137470142
6-(6-chloro-3-ethylsulfinyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588946
1-[5-ethylsulfanyl-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
CID 164588951
1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
CID 164588958
1-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588959
1-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588961
1-[5-ethylsulfonyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588966
6-(3-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588969
1-[5-ethylsulfanyl-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]-3-pyridinyl]cyclopropane-1-carbonitrile
CID 164588970
6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588977
6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588991
CID 164588992
CID 164588992

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 164588947) is 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is CCSc1ccc[n+](O)c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is GMQXPTWNSBDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N3O3S/c1-2-29-13-4-3-5-25(27)14(13)11-6-10-8-28-15(26)24(12(10)7-23-11)9-16(18,19)17(20,21)22/h3-7,27H,2,8-9H2,1H3/q+1.
What are the key properties of 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 436.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-1-hydroxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 164588947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).