5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C24H24F3N3O3S — CID 5282548

About 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 5282548) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 5282548
• Molecular Formula: C24H24F3N3O3S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.15
• IUPAC Name: 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C24H24F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-9,14H,10-13H2,1-3H3
• InChIKey: JJLFUNORNMJNSV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 64.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 5282548) is 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC=CC3)c(Cc3ccccc3C(F)(F)F)sc21.

What is the InChIKey of 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is JJLFUNORNMJNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-9,14H,10-13H2,1-3H3.

What are the key properties of 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 491.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dihydropyrrole-1-carbonyl)-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5282548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).