ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

C24H18ClF2NO4S — CID 58832967

About ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 58832967) has the molecular formula C24H18ClF2NO4S and a molecular weight of 489.93 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 58832967
• Molecular Formula: C24H18ClF2NO4S
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.06
• IUPAC Name: ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cnc(Cl)c2c(COc3cccc(OCc4ccc(F)cc4F)c3)csc12
• InChI: InChI=1S/C24H18ClF2NO4S/c1-2-30-24(29)19-10-28-23(25)21-15(13-33-22(19)21)12-32-18-5-3-4-17(9-18)31-11-14-6-7-16(26)8-20(14)27/h3-10,13H,2,11-12H2,1H3
• InChIKey: DGUZDMDIKFFJHU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 58832967) is ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The canonical SMILES for ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(COc3cccc(OCc4ccc(F)cc4F)c3)csc12.

What is the InChIKey of ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The InChIKey is DGUZDMDIKFFJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2NO4S/c1-2-30-24(29)19-10-28-23(25)21-15(13-33-22(19)21)12-32-18-5-3-4-17(9-18)31-11-14-6-7-16(26)8-20(14)27/h3-10,13H,2,11-12H2,1H3.

What are the key properties of ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 489.93 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 58832967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).