2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C29H33N3O6S — CID 123500345

About 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 123500345) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 123500345
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC1CCCCC1C)c1ccccc1
• InChI: InChI=1S/C29H33N3O6S/c1-17-10-8-9-13-20(17)38-21(19-11-6-5-7-12-19)16-31-26-22(18(2)23(39-26)24-30-14-15-37-24)25(33)32(28(31)36)29(3,4)27(34)35/h5-7,11-12,14-15,17,20-21H,8-10,13,16H2,1-4H3,(H,34,35)
• InChIKey: AWZFTTIPAMBCKF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 123500345) is 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC1CCCCC1C)c1ccccc1.

What is the InChIKey of 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is AWZFTTIPAMBCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-17-10-8-9-13-20(17)38-21(19-11-6-5-7-12-19)16-31-26-22(18(2)23(39-26)24-30-14-15-37-24)25(33)32(28(31)36)29(3,4)27(34)35/h5-7,11-12,14-15,17,20-21H,8-10,13,16H2,1-4H3,(H,34,35).

What are the key properties of 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 551.67 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 123500345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).