tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate

C28H28FN5O5S — CID 158566358

About tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate

tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate (PubChem CID 158566358) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate
• PubChem CID: 158566358
• Molecular Formula: C28H28FN5O5S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.18
• IUPAC Name: tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate
• SMILES: Cc1cc(N2C(=O)C(C)(C)N(c3cc(F)c4ncnc(OCCOC(=O)OC(C)(C)C)c4c3)C2=S)ccc1C#N
• InChI: InChI=1S/C28H28FN5O5S/c1-16-11-18(8-7-17(16)14-30)33-24(35)28(5,6)34(25(33)40)19-12-20-22(21(29)13-19)31-15-32-23(20)37-9-10-38-26(36)39-27(2,3)4/h7-8,11-13,15H,9-10H2,1-6H3
• InChIKey: ADKBFTDLDUYPBA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 117.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate?

The IUPAC name of tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate (CID 158566358) is tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate.

What is the SMILES notation for tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate?

The canonical SMILES for tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate is Cc1cc(N2C(=O)C(C)(C)N(c3cc(F)c4ncnc(OCCOC(=O)OC(C)(C)C)c4c3)C2=S)ccc1C#N.

What is the InChIKey of tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate?

The InChIKey is ADKBFTDLDUYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c1-16-11-18(8-7-17(16)14-30)33-24(35)28(5,6)34(25(33)40)19-12-20-22(21(29)13-19)31-15-32-23(20)37-9-10-38-26(36)39-27(2,3)4/h7-8,11-13,15H,9-10H2,1-6H3.

What are the key properties of tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate?

tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate has a molecular weight of 565.63 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoroquinazolin-4-yl]oxyethyl carbonate is sourced from PubChem (CID 158566358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).