2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

C48H44F6N6O12S2 — CID 161234265

About 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 161234265) has the molecular formula C48H44F6N6O12S2 and a molecular weight of 1075.03 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 161234265
• Molecular Formula: C48H44F6N6O12S2
• Molecular Weight: 1075.03 g/mol
• Exact Mass: 1074.24
• IUPAC Name: 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC(F)(F)F)c1ccccc1
• InChI: InChI=1S/2C24H22F3N3O6S/c2*1-13-16-19(31)30(23(2,3)21(32)33)22(34)29(20(16)37-17(13)18-28-9-10-35-18)11-15(36-12-24(25,26)27)14-7-5-4-6-8-14/h2*4-10,15H,11-12H2,1-3H3,(H,32,33)/t2*15-/m10/s1
• InChIKey: UZDWAYYRAOZXND-ZWZQDMJTSA-N
• XLogP: 8.66
• TPSA: 233.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.03
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 161234265) is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC(F)(F)F)c1ccccc1.

What is the InChIKey of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is UZDWAYYRAOZXND-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C24H22F3N3O6S/c2*1-13-16-19(31)30(23(2,3)21(32)33)22(34)29(20(16)37-17(13)18-28-9-10-35-18)11-15(36-12-24(25,26)27)14-7-5-4-6-8-14/h2*4-10,15H,11-12H2,1-3H3,(H,32,33)/t2*15-/m10/s1.

What are the key properties of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 1075.03 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 161234265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).