2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C29H29FN2O7S — CID 129178576

About 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129178576) has the molecular formula C29H29FN2O7S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 129178576
• Molecular Formula: C29H29FN2O7S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.17
• IUPAC Name: 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2CCc1cc(F)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H29FN2O7S/c1-5-38-26(34)23-17(2)22-24(33)32(29(3,4)27(35)36)28(37)31(25(22)40-23)14-13-19-15-20(30)11-12-21(19)39-16-18-9-7-6-8-10-18/h6-12,15H,5,13-14,16H2,1-4H3,(H,35,36)
• InChIKey: ZYGJEXGAHHARPY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 116.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129178576) is 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2CCc1cc(F)ccc1OCc1ccccc1.

What is the InChIKey of 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is ZYGJEXGAHHARPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O7S/c1-5-38-26(34)23-17(2)22-24(33)32(29(3,4)27(35)36)28(37)31(25(22)40-23)14-13-19-15-20(30)11-12-21(19)39-16-18-9-7-6-8-10-18/h6-12,15H,5,13-14,16H2,1-4H3,(H,35,36).

What are the key properties of 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 568.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethoxycarbonyl-1-[2-(5-fluoro-2-phenylmethoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129178576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).