N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

C22H18F3N5O3S — CID 24538374

About N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (PubChem CID 24538374) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
• PubChem CID: 24538374
• Molecular Formula: C22H18F3N5O3S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.11
• IUPAC Name: N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
• SMILES: Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nn1cnc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C22H18F3N5O3S/c1-10-13(4)34-20-16(10)21(33)29(9-26-20)28-19(32)18(31)17-11(2)27-30(12(17)3)15-7-5-6-14(8-15)22(23,24)25/h5-9H,1-4H3,(H,28,32)
• InChIKey: RXJOMPXFJWPNAJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?

The IUPAC name of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (CID 24538374) is N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

What is the SMILES notation for N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?

The canonical SMILES for N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nn1cnc2sc(C)c(C)c2c1=O.

What is the InChIKey of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?

The InChIKey is RXJOMPXFJWPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-10-13(4)34-20-16(10)21(33)29(9-26-20)28-19(32)18(31)17-11(2)27-30(12(17)3)15-7-5-6-14(8-15)22(23,24)25/h5-9H,1-4H3,(H,28,32).

What are the key properties of N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?

N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 489.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 24538374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).