2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C28H31N3O7S — CID 137417252

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

2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 137417252) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 137417252
• Molecular Formula: C28H31N3O7S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1C(=O)N(C(C)(C)C(=O)O)C(O)N2C[C@H](OC1CCC(=O)CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O7S/c1-16-21-24(33)31(28(2,3)26(34)35)27(36)30(25(21)39-22(16)23-29-13-14-37-23)15-20(17-7-5-4-6-8-17)38-19-11-9-18(32)10-12-19/h4-8,13-14,19-20,27,36H,9-12,15H2,1-3H3,(H,34,35)/t20-,27?/m0/s1
• InChIKey: ROQMZPLNTZEIAX-SVQMELKDSA-N
• XLogP: 4.38
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 137417252) is 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-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)N2C[C@H](OC1CCC(=O)CC1)c1ccccc1.

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

The InChIKey is ROQMZPLNTZEIAX-SVQMELKDSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-16-21-24(33)31(28(2,3)26(34)35)27(36)30(25(21)39-22(16)23-29-13-14-37-23)15-20(17-7-5-4-6-8-17)38-19-11-9-18(32)10-12-19/h4-8,13-14,19-20,27,36H,9-12,15H2,1-3H3,(H,34,35)/t20-,27?/m0/s1.

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

2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 553.64 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-5-methyl-6-(1,3-oxazol-2-yl)-4-oxo-1-[(2R)-2-(4-oxocyclohexyl)oxy-2-phenylethyl]-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 137417252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).