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

C21H12Cl3NO5S — CID 159970384

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

5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 159970384) has the molecular formula C21H12Cl3NO5S and a molecular weight of 496.76 g/mol. Its IUPAC name is 5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• PubChem CID: 159970384
• Molecular Formula: C21H12Cl3NO5S
• Molecular Weight: 496.76 g/mol
• Exact Mass: 494.95
• IUPAC Name: 5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1scc2c1C(=O)N(c1cc(OCc3cc(Cl)ccc3Cl)ccc1Cl)C(=O)C2
• InChI: InChI=1S/C21H12Cl3NO5S/c22-12-1-3-14(23)10(5-12)8-30-13-2-4-15(24)16(7-13)25-17(26)6-11-9-31-19(21(28)29)18(11)20(25)27/h1-5,7,9H,6,8H2,(H,28,29)
• InChIKey: OELUQROPCIDSMT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.76
LogP ≤ 5	5.72
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-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 159970384) is 5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is O=C(O)c1scc2c1C(=O)N(c1cc(OCc3cc(Cl)ccc3Cl)ccc1Cl)C(=O)C2.

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

The InChIKey is OELUQROPCIDSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3NO5S/c22-12-1-3-14(23)10(5-12)8-30-13-2-4-15(24)16(7-13)25-17(26)6-11-9-31-19(21(28)29)18(11)20(25)27/h1-5,7,9H,6,8H2,(H,28,29).

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

5-[2-chloro-5-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 496.76 g/mol, XLogP of 5.72, 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-[(2,5-dichlorophenyl)methoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 159970384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).