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

C26H24ClF2NO4S — CID 158699436

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

ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (PubChem CID 158699436) has the molecular formula C26H24ClF2NO4S and a molecular weight of 520.00 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
• PubChem CID: 158699436
• Molecular Formula: C26H24ClF2NO4S
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.11
• IUPAC Name: ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
• SMILES: C.CCOC(=O)c1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)cc4F)c3)csc12
• InChI: InChI=1S/C25H20ClF2NO4S.CH4/c1-3-31-25(30)20-10-29-24(26)22-16(13-34-23(20)22)12-33-19-7-14(2)6-18(9-19)32-11-15-4-5-17(27)8-21(15)28;/h4-10,13H,3,11-12H2,1-2H3;1H4
• InChIKey: IHIVYKICVZRYEV-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	7.51
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]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?

The IUPAC name of ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (CID 158699436) is ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.

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

The canonical SMILES for ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is C.CCOC(=O)c1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)cc4F)c3)csc12.

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

The InChIKey is IHIVYKICVZRYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO4S.CH4/c1-3-31-25(30)20-10-29-24(26)22-16(13-34-23(20)22)12-33-19-7-14(2)6-18(9-19)32-11-15-4-5-17(27)8-21(15)28;/h4-10,13H,3,11-12H2,1-2H3;1H4.

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

ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane has a molecular weight of 520.00 g/mol, XLogP of 7.51, 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]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is sourced from PubChem (CID 158699436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).