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

C51H44F8N12O10S2 — CID 159315352

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

tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 159315352) has the molecular formula C51H44F8N12O10S2 and a molecular weight of 1201.10 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 159315352
• Molecular Formula: C51H44F8N12O10S2
• Molecular Weight: 1201.10 g/mol
• Exact Mass: 1200.26
• IUPAC Name: tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: COc1nc(OCCO)c2cc(N3C(=S)N(c4cnc(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(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1
• InChI: InChI=1S/C28H26F4N6O6S.C23H18F4N6O4S/c1-26(2,3)44-25(40)43-8-7-42-21-16-9-14(11-18(29)20(16)35-23(36-21)41-6)38-24(45)37(22(39)27(38,4)5)15-10-17(28(30,31)32)19(12-33)34-13-15;1-22(2)19(35)32(12-7-14(23(25,26)27)16(9-28)29-10-12)21(38)33(22)11-6-13-17(15(24)8-11)30-20(36-3)31-18(13)37-5-4-34/h9-11,13H,7-8H2,1-6H3;6-8,10,34H,4-5H2,1-3H3
• InChIKey: LDBIXZFUVBQXOU-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 264.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.10
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 159315352) is tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

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

The canonical SMILES for tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is COc1nc(OCCO)c2cc(N3C(=S)N(c4cnc(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(c4cnc(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-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is LDBIXZFUVBQXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O6S.C23H18F4N6O4S/c1-26(2,3)44-25(40)43-8-7-42-21-16-9-14(11-18(29)20(16)35-23(36-21)41-6)38-24(45)37(22(39)27(38,4)5)15-10-17(28(30,31)32)19(12-33)34-13-15;1-22(2)19(35)32(12-7-14(23(25,26)27)16(9-28)29-10-12)21(38)33(22)11-6-13-17(15(24)8-11)30-20(36-3)31-18(13)37-5-4-34/h9-11,13H,7-8H2,1-6H3;6-8,10,34H,4-5H2,1-3H3.

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

tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 1201.10 g/mol, XLogP of 8.66, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-8-fluoro-2-methoxyquinazolin-4-yl]oxyethyl carbonate;5-[3-[8-fluoro-4-(2-hydroxyethoxy)-2-methoxyquinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 159315352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).