2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid

C26H28N2O6S — CID 123771034

About 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid

2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid (PubChem CID 123771034) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
• PubChem CID: 123771034
• Molecular Formula: C26H28N2O6S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(O)c(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OC(C)C)c1ccccc1
• InChI: InChI=1S/C26H28N2O6S/c1-14(2)34-17(16-9-7-6-8-10-16)13-28-23(30)19(26(4,5)25(31)32)20(29)18-15(3)21(35-24(18)28)22-27-11-12-33-22/h6-12,14,17,29H,13H2,1-5H3,(H,31,32)/t17-/m1/s1
• InChIKey: LLUFOZNYGBCGMT-QGZVFWFLSA-N
• XLogP: 5.26
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid (CID 123771034) is 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid is Cc1c(-c2ncco2)sc2c1c(O)c(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OC(C)C)c1ccccc1.

What is the InChIKey of 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?

The InChIKey is LLUFOZNYGBCGMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-14(2)34-17(16-9-7-6-8-10-16)13-28-23(30)19(26(4,5)25(31)32)20(29)18-15(3)21(35-24(18)28)22-27-11-12-33-22/h6-12,14,17,29H,13H2,1-5H3,(H,31,32)/t17-/m1/s1.

What are the key properties of 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid?

2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid has a molecular weight of 496.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-3-methyl-2-(1,3-oxazol-2-yl)-6-oxo-7-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123771034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).