2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C24H27N3O6S — CID 137417177

About 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 137417177) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 137417177
• Molecular Formula: C24H27N3O6S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.16
• IUPAC Name: 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: CCOc1ccccc1CCN1C(=O)N(C(C)(C)C(=O)O)C(O)c2c1sc(-c1ncco1)c2C
• InChI: InChI=1S/C24H27N3O6S/c1-5-32-16-9-7-6-8-15(16)10-12-26-21-17(14(2)18(34-21)19-25-11-13-33-19)20(28)27(23(26)31)24(3,4)22(29)30/h6-9,11,13,20,28H,5,10,12H2,1-4H3,(H,29,30)
• InChIKey: QRZMOKVZESBTOD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 137417177) is 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCOc1ccccc1CCN1C(=O)N(C(C)(C)C(=O)O)C(O)c2c1sc(-c1ncco1)c2C.

What is the InChIKey of 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is QRZMOKVZESBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-5-32-16-9-7-6-8-15(16)10-12-26-21-17(14(2)18(34-21)19-25-11-13-33-19)20(28)27(23(26)31)24(3,4)22(29)30/h6-9,11,13,20,28H,5,10,12H2,1-4H3,(H,29,30).

What are the key properties of 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 485.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-ethoxyphenyl)ethyl]-4-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-2-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 137417177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).