N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C23H25F3N4O5S — CID 6617156

About N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6617156) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 6617156
• Molecular Formula: C23H25F3N4O5S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: CCOC(CNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C)OCC
• InChI: InChI=1S/C23H25F3N4O5S/c1-4-34-17(35-5-2)10-27-20(32)19-13(3)18-21(36-19)28-12-30(22(18)33)11-16(31)29-15-8-6-7-14(9-15)23(24,25)26/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,27,32)(H,29,31)
• InChIKey: LIACUFOFDDPVNS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 6617156) is N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is CCOC(CNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C)OCC.

What is the InChIKey of N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is LIACUFOFDDPVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-4-34-17(35-5-2)10-27-20(32)19-13(3)18-21(36-19)28-12-30(22(18)33)11-16(31)29-15-8-6-7-14(9-15)23(24,25)26/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,27,32)(H,29,31).

What are the key properties of N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6617156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).