3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C24H28FN3O8S — CID 129165237

About 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 129165237) has the molecular formula C24H28FN3O8S and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 129165237
• Molecular Formula: C24H28FN3O8S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: COCCOC(Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(C(=O)O)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C24H28FN3O8S/c1-12-17-19(29)28(24(2,3)22(26)32)23(33)27(20(17)37-18(12)21(30)31)11-16(36-9-8-34-4)14-10-13(25)6-7-15(14)35-5/h6-7,10,16H,8-9,11H2,1-5H3,(H2,26,32)(H,30,31)
• InChIKey: HAVFGERPCGGRQX-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 152.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 129165237) is 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is COCCOC(Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(C(=O)O)sc21)c1cc(F)ccc1OC.

What is the InChIKey of 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is HAVFGERPCGGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O8S/c1-12-17-19(29)28(24(2,3)22(26)32)23(33)27(20(17)37-18(12)21(30)31)11-16(36-9-8-34-4)14-10-13(25)6-7-15(14)35-5/h6-7,10,16H,8-9,11H2,1-5H3,(H2,26,32)(H,30,31).

What are the key properties of 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 537.57 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 129165237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).