ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

C25H20ClF2NO4S — CID 58832981

About ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 58832981) has the molecular formula C25H20ClF2NO4S and a molecular weight of 503.95 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 58832981
• Molecular Formula: C25H20ClF2NO4S
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.08
• IUPAC Name: ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)c(F)c4)c3)csc12
• InChI: InChI=1S/C25H20ClF2NO4S/c1-3-31-25(30)19-10-29-24(26)22-16(13-34-23(19)22)12-33-18-7-14(2)6-17(9-18)32-11-15-4-5-20(27)21(28)8-15/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: ZPKFWYNVDJNYIR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	6.87
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-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 58832981) is ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The canonical SMILES for ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)c(F)c4)c3)csc12.

What is the InChIKey of ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The InChIKey is ZPKFWYNVDJNYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO4S/c1-3-31-25(30)19-10-29-24(26)22-16(13-34-23(19)22)12-33-18-7-14(2)6-17(9-18)32-11-15-4-5-20(27)21(28)8-15/h4-10,13H,3,11-12H2,1-2H3.

What are the key properties of ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 503.95 g/mol, XLogP of 6.87, 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-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 58832981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).