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

C23H22N4O5S — CID 134570089

IUPAC2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(O)N2CCc1ccccc1C#N
InChIInChI=1S/C23H22N4O5S/c1-13-16-19(28)27(23(2,3)21(29)30)22(31)26(10-8-14-6-4-5-7-15(14)12-24)20(16)33-17(13)18-25-9-11-32-18/h4-7,9,11,22,31H,8,10H2,1-3H3,(H,29,30)
InChIKeyXCKAISSXKQILSJ-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.23
Rot. Bonds6

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

2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 134570089) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID134570089
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(O)N2CCc1ccccc1C#N
InChIInChI=1S/C23H22N4O5S/c1-13-16-19(28)27(23(2,3)21(29)30)22(31)26(10-8-14-6-4-5-7-15(14)12-24)20(16)33-17(13)18-25-9-11-32-18/h4-7,9,11,22,31H,8,10H2,1-3H3,(H,29,30)
InChIKeyXCKAISSXKQILSJ-UHFFFAOYSA-N
XLogP3.23
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 134570089) is 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is Cc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(O)N2CCc1ccccc1C#N.
What is the InChIKey of 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is XCKAISSXKQILSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-13-16-19(28)27(23(2,3)21(29)30)22(31)26(10-8-14-6-4-5-7-15(14)12-24)20(16)33-17(13)18-25-9-11-32-18/h4-7,9,11,22,31H,8,10H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 466.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-cyanophenyl)ethyl]-2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134570089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).