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

C22H16Cl2N2O5S — CID 118098099

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

3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118098099) has the molecular formula C22H16Cl2N2O5S and a molecular weight of 491.35 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 118098099
• Molecular Formula: C22H16Cl2N2O5S
• Molecular Weight: 491.35 g/mol
• Exact Mass: 490.02
• IUPAC Name: 3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(Oc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1)c1ccccc1Cl
• InChI: InChI=1S/C22H16Cl2N2O5S/c1-22(2,12-5-3-4-6-13(12)23)31-11-7-8-14(24)16(9-11)26-19(27)17-15(25-21(26)30)10-32-18(17)20(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29)
• InChIKey: AZUHNFGRUHSIBA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.35
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118098099) is 3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

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

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

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

The InChIKey is AZUHNFGRUHSIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O5S/c1-22(2,12-5-3-4-6-13(12)23)31-11-7-8-14(24)16(9-11)26-19(27)17-15(25-21(26)30)10-32-18(17)20(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29).

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

3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 491.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-[2-(2-chlorophenyl)propan-2-yloxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).