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

C25H21F3N4O5S — CID 3256201

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

N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3256201) has the molecular formula C25H21F3N4O5S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 3256201
• Molecular Formula: C25H21F3N4O5S
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.12
• IUPAC Name: N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)c2sc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c3c2C)cc1OC
• InChI: InChI=1S/C25H21F3N4O5S/c1-13-20-23(38-21(13)22(34)31-16-7-8-17(36-2)18(10-16)37-3)29-12-32(24(20)35)11-19(33)30-15-6-4-5-14(9-15)25(26,27)28/h4-10,12H,11H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: DCAPSAQWGHJLMK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 3256201) is N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(NC(=O)c2sc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c3c2C)cc1OC.

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

The InChIKey is DCAPSAQWGHJLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5S/c1-13-20-23(38-21(13)22(34)31-16-7-8-17(36-2)18(10-16)37-3)29-12-32(24(20)35)11-19(33)30-15-6-4-5-14(9-15)25(26,27)28/h4-10,12H,11H2,1-3H3,(H,30,33)(H,31,34).

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

N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 546.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3256201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).