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

C17H14F5N3O3S — CID 167196711

IUPAC6-(3-ethylsulfanyl-1-oxidopyridin-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/C17H14F5N3O3S/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/h3-7H,2,8-9H2,1H3
InChIKeyTXXVKHONCMNOFO-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.15
Rot. Bonds5

About 6-(3-ethylsulfanyl-1-oxidopyridin-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-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 167196711) has the molecular formula C17H14F5N3O3S and a molecular weight of 435.37 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-1-oxidopyridin-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-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID167196711
Molecular FormulaC17H14F5N3O3S
Molecular Weight435.37 g/mol
Exact Mass435.07
IUPAC Name6-(3-ethylsulfanyl-1-oxidopyridin-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/C17H14F5N3O3S/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/h3-7H,2,8-9H2,1H3
InChIKeyTXXVKHONCMNOFO-UHFFFAOYSA-N
XLogP4.15
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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
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
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-1-oxidopyridin-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-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 167196711) is 6-(3-ethylsulfanyl-1-oxidopyridin-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-oxidopyridin-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-oxidopyridin-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-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is TXXVKHONCMNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O3S/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/h3-7H,2,8-9H2,1H3.
What are the key properties of 6-(3-ethylsulfanyl-1-oxidopyridin-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-oxidopyridin-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 435.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-1-oxidopyridin-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 167196711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).