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

C29H27N3O6S — CID 163966686

About 2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-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-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 163966686) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-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-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 163966686
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1ccc(OC(Cn2c(=O)n(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2)cc1
• InChI: InChI=1S/C29H27N3O6S/c1-17-10-12-20(13-11-17)38-21(19-8-6-5-7-9-19)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/h5-15,21H,16H2,1-4H3,(H,34,35)
• InChIKey: SMKIDSFRRPNQOW-UHFFFAOYSA-N
• XLogP: 5.14
• 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	545.62
LogP ≤ 5	5.14
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-(4-methylphenoxy)-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-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 163966686) is 2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-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-(4-methylphenoxy)-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-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1ccc(OC(Cn2c(=O)n(C(C)(C)C(=O)O)c(=O)c3c(C)c(-c4ncco4)sc32)c2ccccc2)cc1.

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

The InChIKey is SMKIDSFRRPNQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-17-10-12-20(13-11-17)38-21(19-8-6-5-7-9-19)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/h5-15,21H,16H2,1-4H3,(H,34,35).

What are the key properties of 2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-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-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 545.62 g/mol, XLogP of 5.14, 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-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 163966686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).