methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate

C26H21F4N5O4S — CID 155091556

About methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate

methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate (PubChem CID 155091556) has the molecular formula C26H21F4N5O4S and a molecular weight of 575.54 g/mol. Its IUPAC name is methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate
• PubChem CID: 155091556
• Molecular Formula: C26H21F4N5O4S
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.13
• IUPAC Name: methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate
• SMILES: CCc1nc(OCC(=O)OC)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1
• InChI: InChI=1S/C26H21F4N5O4S/c1-5-19-32-21-16(22(33-19)39-12-20(36)38-4)8-15(10-18(21)27)35-24(40)34(23(37)25(35,2)3)14-7-6-13(11-31)17(9-14)26(28,29)30/h6-10H,5,12H2,1-4H3
• InChIKey: KNLFBHPAVDFLMT-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 108.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate?

The IUPAC name of methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate (CID 155091556) is methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate.

What is the SMILES notation for methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate?

The canonical SMILES for methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate is CCc1nc(OCC(=O)OC)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.

What is the InChIKey of methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate?

The InChIKey is KNLFBHPAVDFLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O4S/c1-5-19-32-21-16(22(33-19)39-12-20(36)38-4)8-15(10-18(21)27)35-24(40)34(23(37)25(35,2)3)14-7-6-13(11-31)17(9-14)26(28,29)30/h6-10H,5,12H2,1-4H3.

What are the key properties of methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate?

methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate has a molecular weight of 575.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyacetate is sourced from PubChem (CID 155091556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).