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

C24H18F3N3O7S — CID 25102247

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

3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 25102247) has the molecular formula C24H18F3N3O7S and a molecular weight of 549.48 g/mol. Its IUPAC name is 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 25102247
• Molecular Formula: C24H18F3N3O7S
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.08
• IUPAC Name: 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: CC(=O)NCCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
• InChI: InChI=1S/C24H18F3N3O7S/c1-11(31)28-6-7-36-18-5-4-15(26)20(27)13(18)9-37-12-2-3-14(25)17(8-12)30-22(32)19-16(29-24(30)35)10-38-21(19)23(33)34/h2-5,8,10H,6-7,9H2,1H3,(H,28,31)(H,29,35)(H,33,34)
• InChIKey: CQTCADYEEPYQDL-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 139.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
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-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 25102247) is 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CC(=O)NCCOc1ccc(F)c(F)c1COc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.

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

The InChIKey is CQTCADYEEPYQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O7S/c1-11(31)28-6-7-36-18-5-4-15(26)20(27)13(18)9-37-12-2-3-14(25)17(8-12)30-22(32)19-16(29-24(30)35)10-38-21(19)23(33)34/h2-5,8,10H,6-7,9H2,1H3,(H,28,31)(H,29,35)(H,33,34).

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

3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 549.48 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[6-(2-acetamidoethoxy)-2,3-difluorophenyl]methoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 25102247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).