3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C23H16F4N2O7S — CID 118098009

About 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118098009) has the molecular formula C23H16F4N2O7S and a molecular weight of 540.45 g/mol. Its IUPAC name is 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 118098009
• Molecular Formula: C23H16F4N2O7S
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.06
• IUPAC Name: 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: COCCOc1ccc(F)c(F)c1COc1cc(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c(F)cc1F
• InChI: InChI=1S/C23H16F4N2O7S/c1-34-4-5-35-16-3-2-11(24)19(27)10(16)8-36-17-7-15(12(25)6-13(17)26)29-21(30)18-14(28-23(29)33)9-37-20(18)22(31)32/h2-3,6-7,9H,4-5,8H2,1H3,(H,28,33)(H,31,32)
• InChIKey: WJQUQKPLMAKYFM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118098009) is 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is COCCOc1ccc(F)c(F)c1COc1cc(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c(F)cc1F.

What is the InChIKey of 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The InChIKey is WJQUQKPLMAKYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O7S/c1-34-4-5-35-16-3-2-11(24)19(27)10(16)8-36-17-7-15(12(25)6-13(17)26)29-21(30)18-14(28-23(29)33)9-37-20(18)22(31)32/h2-3,6-7,9H,4-5,8H2,1H3,(H,28,33)(H,31,32).

What are the key properties of 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 540.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]-2,4-difluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).