tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C53H46F8N10O10S2 — CID 158324677

About tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158324677) has the molecular formula C53H46F8N10O10S2 and a molecular weight of 1199.13 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 158324677
• Molecular Formula: C53H46F8N10O10S2
• Molecular Weight: 1199.13 g/mol
• Exact Mass: 1198.27
• IUPAC Name: tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COc1nc(OCCO)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.COc1nc(OCCOC(=O)OC(C)(C)C)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1
• InChI: InChI=1S/C29H27F4N5O6S.C24H19F4N5O4S/c1-27(2,3)44-26(40)43-10-9-42-22-18-11-17(13-20(30)21(18)35-24(36-22)41-6)38-25(45)37(23(39)28(38,4)5)16-8-7-15(14-34)19(12-16)29(31,32)33;1-23(2)20(35)32(13-5-4-12(11-29)16(9-13)24(26,27)28)22(38)33(23)14-8-15-18(17(25)10-14)30-21(36-3)31-19(15)37-7-6-34/h7-8,11-13H,9-10H2,1-6H3;4-5,8-10,34H,6-7H2,1-3H3
• InChIKey: GPGMSUIPWSYEKG-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 238.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.13
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 158324677) is tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COc1nc(OCCO)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.COc1nc(OCCOC(=O)OC(C)(C)C)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 tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GPGMSUIPWSYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O6S.C24H19F4N5O4S/c1-27(2,3)44-26(40)43-10-9-42-22-18-11-17(13-20(30)21(18)35-24(36-22)41-6)38-25(45)37(23(39)28(38,4)5)16-8-7-15(14-34)19(12-16)29(31,32)33;1-23(2)20(35)32(13-5-4-12(11-29)16(9-13)24(26,27)28)22(38)33(23)14-8-15-18(17(25)10-14)30-21(36-3)31-19(15)37-7-6-34/h7-8,11-13H,9-10H2,1-6H3;4-5,8-10,34H,6-7H2,1-3H3.

What are the key properties of tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1199.13 g/mol, XLogP of 9.87, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;4-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158324677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).