ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate

C28H26F3N5O5S — CID 154932956

About ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate

ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate (PubChem CID 154932956) has the molecular formula C28H26F3N5O5S and a molecular weight of 601.61 g/mol. Its IUPAC name is ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate
• PubChem CID: 154932956
• Molecular Formula: C28H26F3N5O5S
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.16
• IUPAC Name: ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate
• SMILES: CCOC(=O)COc1c(CC)nc2c(F)cc(N3C(=S)N(c4ccc(C#N)c(C(C)(F)F)c4)C(=O)C3(C)C)cn2c1=O
• InChI: InChI=1S/C28H26F3N5O5S/c1-6-20-22(41-14-21(37)40-7-2)24(38)34-13-17(11-19(29)23(34)33-20)36-26(42)35(25(39)27(36,3)4)16-9-8-15(12-32)18(10-16)28(5,30)31/h8-11,13H,6-7,14H2,1-5H3
• InChIKey: LAVIVCPDOLDDRH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate?

The IUPAC name of ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate (CID 154932956) is ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate?

The canonical SMILES for ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate is CCOC(=O)COc1c(CC)nc2c(F)cc(N3C(=S)N(c4ccc(C#N)c(C(C)(F)F)c4)C(=O)C3(C)C)cn2c1=O.

What is the InChIKey of ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate?

The InChIKey is LAVIVCPDOLDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O5S/c1-6-20-22(41-14-21(37)40-7-2)24(38)34-13-17(11-19(29)23(34)33-20)36-26(42)35(25(39)27(36,3)4)16-9-8-15(12-32)18(10-16)28(5,30)31/h8-11,13H,6-7,14H2,1-5H3.

What are the key properties of ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate?

ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate has a molecular weight of 601.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[3-[4-cyano-3-(1,1-difluoroethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl]oxyacetate is sourced from PubChem (CID 154932956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).