4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H23F4N5O3S — CID 154932725

About 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 154932725) has the molecular formula C27H23F4N5O3S and a molecular weight of 573.57 g/mol. Its IUPAC name is 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 154932725
• Molecular Formula: C27H23F4N5O3S
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.15
• IUPAC Name: 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCc1nc(OC2CCOC2)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1
• InChI: InChI=1S/C27H23F4N5O3S/c1-4-21-33-22-18(23(34-21)39-17-7-8-38-13-17)9-16(11-20(22)28)36-25(40)35(24(37)26(36,2)3)15-6-5-14(12-32)19(10-15)27(29,30)31/h5-6,9-11,17H,4,7-8,13H2,1-3H3
• InChIKey: BSQGWLDSYUPGKT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 154932725) is 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCc1nc(OC2CCOC2)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 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is BSQGWLDSYUPGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3S/c1-4-21-33-22-18(23(34-21)39-17-7-8-38-13-17)9-16(11-20(22)28)36-25(40)35(24(37)26(36,2)3)15-6-5-14(12-32)19(10-15)27(29,30)31/h5-6,9-11,17H,4,7-8,13H2,1-3H3.

What are the key properties of 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 573.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-ethyl-8-fluoro-4-(oxolan-3-yloxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154932725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).