3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C21H14ClFN2O5S — CID 58022083

About 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 58022083) has the molecular formula C21H14ClFN2O5S and a molecular weight of 460.87 g/mol. Its IUPAC name is 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 58022083
• Molecular Formula: C21H14ClFN2O5S
• Molecular Weight: 460.87 g/mol
• Exact Mass: 460.03
• IUPAC Name: 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: CC(Oc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1Cl
• InChI: InChI=1S/C21H14ClFN2O5S/c1-10(12-4-2-3-5-13(12)22)30-11-6-7-14(23)16(8-11)25-19(26)17-15(24-21(25)29)9-31-18(17)20(27)28/h2-10H,1H3,(H,24,29)(H,27,28)
• InChIKey: RPOMQBPRJSSPFU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.87
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 58022083) is 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CC(Oc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1Cl.

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

The InChIKey is RPOMQBPRJSSPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O5S/c1-10(12-4-2-3-5-13(12)22)30-11-6-7-14(23)16(8-11)25-19(26)17-15(24-21(25)29)9-31-18(17)20(27)28/h2-10H,1H3,(H,24,29)(H,27,28).

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

3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 460.87 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58022083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).