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

C26H23F3N4O3S — CID 126479873

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

5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 126479873) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 126479873
• Molecular Formula: C26H23F3N4O3S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.14
• IUPAC Name: 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2ncn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)c12
• InChI: InChI=1S/C26H23F3N4O3S/c1-14(2)16-7-9-18(10-8-16)31-20(34)12-33-13-30-24-21(25(33)36)15(3)22(37-24)23(35)32-19-6-4-5-17(11-19)26(27,28)29/h4-11,13-14H,12H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: UVBYEPULUOBQLP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 126479873) is 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2ncn(CC(=O)Nc3ccc(C(C)C)cc3)c(=O)c12.

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

The InChIKey is UVBYEPULUOBQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-14(2)16-7-9-18(10-8-16)31-20(34)12-33-13-30-24-21(25(33)36)15(3)22(37-24)23(35)32-19-6-4-5-17(11-19)26(27,28)29/h4-11,13-14H,12H2,1-3H3,(H,31,34)(H,32,35).

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

5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 126479873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).