4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C20H13F3N4O3S — CID 162667621

About 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162667621) has the molecular formula C20H13F3N4O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 162667621
• Molecular Formula: C20H13F3N4O3S
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.07
• IUPAC Name: 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cnc2c(c1)COC2=O
• InChI: InChI=1S/C20H13F3N4O3S/c1-19(2)17(29)26(12-4-3-10(7-24)14(6-12)20(21,22)23)18(31)27(19)13-5-11-9-30-16(28)15(11)25-8-13/h3-6,8H,9H2,1-2H3
• InChIKey: AHRABXIYMZUPBC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 86.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 162667621) is 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cnc2c(c1)COC2=O.

What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is AHRABXIYMZUPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3S/c1-19(2)17(29)26(12-4-3-10(7-24)14(6-12)20(21,22)23)18(31)27(19)13-5-11-9-30-16(28)15(11)25-8-13/h3-6,8H,9H2,1-2H3.

What are the key properties of 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 446.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-5-oxo-3-(7-oxo-5H-furo[3,4-b]pyridin-3-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162667621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).