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

C34H27F4N5O5S — CID 155606041

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

[(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate (PubChem CID 155606041) has the molecular formula C34H27F4N5O5S and a molecular weight of 693.68 g/mol. Its IUPAC name is [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate
• PubChem CID: 155606041
• Molecular Formula: C34H27F4N5O5S
• Molecular Weight: 693.68 g/mol
• Exact Mass: 693.17
• IUPAC Name: [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate
• SMILES: CCc1nc(OC2COC[C@@H]2OC(=O)c2ccccc2)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1
• InChI: InChI=1S/C34H27F4N5O5S/c1-4-27-40-28-22(29(41-27)47-25-16-46-17-26(25)48-30(44)18-8-6-5-7-9-18)12-21(14-24(28)35)43-32(49)42(31(45)33(43,2)3)20-11-10-19(15-39)23(13-20)34(36,37)38/h5-14,25-26H,4,16-17H2,1-3H3/t25?,26-/m0/s1
• InChIKey: UMOQLJXCBKQTDO-AMVUTOCUSA-N
• XLogP: 6.14
• TPSA: 117.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	6.14
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 [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate?

The IUPAC name of [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate (CID 155606041) is [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate.

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

The canonical SMILES for [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate is CCc1nc(OC2COC[C@@H]2OC(=O)c2ccccc2)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 [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate?

The InChIKey is UMOQLJXCBKQTDO-AMVUTOCUSA-N. The full InChI is InChI=1S/C34H27F4N5O5S/c1-4-27-40-28-22(29(41-27)47-25-16-46-17-26(25)48-30(44)18-8-6-5-7-9-18)12-21(14-24(28)35)43-32(49)42(31(45)33(43,2)3)20-11-10-19(15-39)23(13-20)34(36,37)38/h5-14,25-26H,4,16-17H2,1-3H3/t25?,26-/m0/s1.

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

[(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate has a molecular weight of 693.68 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethyl-8-fluoroquinazolin-4-yl]oxyoxolan-3-yl] benzoate is sourced from PubChem (CID 155606041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).