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

C21H12ClN3O5S — CID 118098098

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

3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118098098) has the molecular formula C21H12ClN3O5S and a molecular weight of 453.86 g/mol. Its IUPAC name is 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• PubChem CID: 118098098
• Molecular Formula: C21H12ClN3O5S
• Molecular Weight: 453.86 g/mol
• Exact Mass: 453.02
• IUPAC Name: 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
• SMILES: N#Cc1ccccc1COc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
• InChI: InChI=1S/C21H12ClN3O5S/c22-14-6-5-13(30-9-12-4-2-1-3-11(12)8-23)7-16(14)25-19(26)17-15(24-21(25)29)10-31-18(17)20(27)28/h1-7,10H,9H2,(H,24,29)(H,27,28)
• InChIKey: FAHXTBKHTRZQJJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.86
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118098098) is 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is N#Cc1ccccc1COc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1.

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

The InChIKey is FAHXTBKHTRZQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O5S/c22-14-6-5-13(30-9-12-4-2-1-3-11(12)8-23)7-16(14)25-19(26)17-15(24-21(25)29)10-31-18(17)20(27)28/h1-7,10H,9H2,(H,24,29)(H,27,28).

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

3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 453.86 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-[(2-cyanophenyl)methoxy]phenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).