methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate

C24H17ClF3NO6S — CID 165107837

About methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate

methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate (PubChem CID 165107837) has the molecular formula C24H17ClF3NO6S and a molecular weight of 539.92 g/mol. Its IUPAC name is methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate
• PubChem CID: 165107837
• Molecular Formula: C24H17ClF3NO6S
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.04
• IUPAC Name: methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1scc2c1C(=O)N(c1cc(OC(c3ccccc3OC)C(F)(F)F)ccc1Cl)C(=O)C2
• InChI: InChI=1S/C24H17ClF3NO6S/c1-33-17-6-4-3-5-14(17)21(24(26,27)28)35-13-7-8-15(25)16(10-13)29-18(30)9-12-11-36-20(23(32)34-2)19(12)22(29)31/h3-8,10-11,21H,9H2,1-2H3
• InChIKey: ZLECUTXPTWORIC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate (CID 165107837) is methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate is COC(=O)c1scc2c1C(=O)N(c1cc(OC(c3ccccc3OC)C(F)(F)F)ccc1Cl)C(=O)C2.

What is the InChIKey of methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate?

The InChIKey is ZLECUTXPTWORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO6S/c1-33-17-6-4-3-5-14(17)21(24(26,27)28)35-13-7-8-15(25)16(10-13)29-18(30)9-12-11-36-20(23(32)34-2)19(12)22(29)31/h3-8,10-11,21H,9H2,1-2H3.

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

methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate has a molecular weight of 539.92 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-chloro-5-[2,2,2-trifluoro-1-(2-methoxyphenyl)ethoxy]phenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 165107837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).