methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C25H19F3N4O5S — CID 3445884

About methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 3445884) has the molecular formula C25H19F3N4O5S and a molecular weight of 544.51 g/mol. Its IUPAC name is methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
• PubChem CID: 3445884
• Molecular Formula: C25H19F3N4O5S
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.10
• IUPAC Name: methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C
• InChI: InChI=1S/C25H19F3N4O5S/c1-13-19-22(38-20(13)21(34)31-17-9-4-3-8-16(17)24(36)37-2)29-12-32(23(19)35)11-18(33)30-15-7-5-6-14(10-15)25(26,27)28/h3-10,12H,11H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: WDQSPLUVUWDXMU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 3445884) is methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C.

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

The InChIKey is WDQSPLUVUWDXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5S/c1-13-19-22(38-20(13)21(34)31-17-9-4-3-8-16(17)24(36)37-2)29-12-32(23(19)35)11-18(33)30-15-7-5-6-14(10-15)25(26,27)28/h3-10,12H,11H2,1-2H3,(H,30,33)(H,31,34).

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

methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 544.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3445884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).