5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C23H15ClF3NO5S — CID 161059168

About 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 161059168) has the molecular formula C23H15ClF3NO5S and a molecular weight of 509.89 g/mol. Its IUPAC name is 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 161059168
• Molecular Formula: C23H15ClF3NO5S
• Molecular Weight: 509.89 g/mol
• Exact Mass: 509.03
• IUPAC Name: 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: CC(Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H15ClF3NO5S/c1-11(12-3-2-4-14(7-12)23(25,26)27)33-15-5-6-16(24)17(9-15)28-18(29)8-13-10-34-20(22(31)32)19(13)21(28)30/h2-7,9-11H,8H2,1H3,(H,31,32)
• InChIKey: UDDYDSGQZNWVRW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 161059168) is 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is CC(Oc1ccc(Cl)c(N2C(=O)Cc3csc(C(=O)O)c3C2=O)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The InChIKey is UDDYDSGQZNWVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3NO5S/c1-11(12-3-2-4-14(7-12)23(25,26)27)33-15-5-6-16(24)17(9-15)28-18(29)8-13-10-34-20(22(31)32)19(13)21(28)30/h2-7,9-11H,8H2,1H3,(H,31,32).

What are the key properties of 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 509.89 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 161059168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).