3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid

C23H19ClN2O7S — CID 118097959

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

3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118097959) has the molecular formula C23H19ClN2O7S and a molecular weight of 502.93 g/mol. Its IUPAC name is 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 118097959
• Molecular Formula: C23H19ClN2O7S
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.06
• IUPAC Name: 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: CC(Oc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1OCCO
• InChI: InChI=1S/C23H19ClN2O7S/c1-12(14-4-2-3-5-18(14)32-9-8-27)33-13-6-7-15(24)17(10-13)26-21(28)19-16(25-23(26)31)11-34-20(19)22(29)30/h2-7,10-12,27H,8-9H2,1H3,(H,25,31)(H,29,30)
• InChIKey: MSINKDVDNMJVRW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118097959) is 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is CC(Oc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1OCCO.

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

The InChIKey is MSINKDVDNMJVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7S/c1-12(14-4-2-3-5-18(14)32-9-8-27)33-13-6-7-15(24)17(10-13)26-21(28)19-16(25-23(26)31)11-34-20(19)22(29)30/h2-7,10-12,27H,8-9H2,1H3,(H,25,31)(H,29,30).

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

3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-[1-[2-(2-hydroxyethoxy)phenyl]ethoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118097959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).