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

C21H17F5N4O3S — CID 164588951

About 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

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 (PubChem CID 164588951) has the molecular formula C21H17F5N4O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164588951
• Molecular Formula: C21H17F5N4O3S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.09
• IUPAC Name: 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
• SMILES: CCSc1cc(C2(C#N)CC2)c[n+]([O-])c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
• InChI: InChI=1S/C21H17F5N4O3S/c1-2-34-16-6-13(19(10-27)3-4-19)8-30(32)17(16)14-5-12-9-33-18(31)29(15(12)7-28-14)11-20(22,23)21(24,25)26/h5-8H,2-4,9,11H2,1H3
• InChIKey: PBCUSGWABLMQOB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 93.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCSc1cc(C2(C#N)CC2)c[n+]([O-])c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.

What is the InChIKey of 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?

The InChIKey is PBCUSGWABLMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O3S/c1-2-34-16-6-13(19(10-27)3-4-19)8-30(32)17(16)14-5-12-9-33-18(31)29(15(12)7-28-14)11-20(22,23)21(24,25)26/h5-8H,2-4,9,11H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 500.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164588951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).