2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C31H32F3N3O8S — CID 146263869

About 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 146263869) has the molecular formula C31H32F3N3O8S and a molecular weight of 663.67 g/mol. Its IUPAC name is 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 146263869
• Molecular Formula: C31H32F3N3O8S
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.19
• IUPAC Name: 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C(F)(F)F)c(-c3ncco3)sc21)OC1C[C@H]2CC(O)C[C@H]2C1
• InChI: InChI=1S/C31H32F3N3O8S/c1-30(2,28(40)41)37-26(39)22-23(31(32,33)34)24(25-35-8-9-44-25)46-27(22)36(29(37)42)14-21(19-6-4-5-7-20(19)43-3)45-18-12-15-10-17(38)11-16(15)13-18/h4-9,15-18,21,38H,10-14H2,1-3H3,(H,40,41)/t15-,16+,17?,18?,21?
• InChIKey: CMHKQNONASFTGE-NQQAFZQPSA-N
• XLogP: 5.03
• TPSA: 146.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 146263869) is 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C(F)(F)F)c(-c3ncco3)sc21)OC1C[C@H]2CC(O)C[C@H]2C1.

What is the InChIKey of 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is CMHKQNONASFTGE-NQQAFZQPSA-N. The full InChI is InChI=1S/C31H32F3N3O8S/c1-30(2,28(40)41)37-26(39)22-23(31(32,33)34)24(25-35-8-9-44-25)46-27(22)36(29(37)42)14-21(19-6-4-5-7-20(19)43-3)45-18-12-15-10-17(38)11-16(15)13-18/h4-9,15-18,21,38H,10-14H2,1-3H3,(H,40,41)/t15-,16+,17?,18?,21?.

What are the key properties of 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 663.67 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxo-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146263869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).