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

C26H24ClNO4S — CID 58832910

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

ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 58832910) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 58832910
• Molecular Formula: C26H24ClNO4S
• Molecular Weight: 482.00 g/mol
• Exact Mass: 481.11
• IUPAC Name: ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(C)cc4)c3)csc12
• InChI: InChI=1S/C26H24ClNO4S/c1-4-30-26(29)22-12-28-25(27)23-19(15-33-24(22)23)14-32-21-10-17(3)9-20(11-21)31-13-18-7-5-16(2)6-8-18/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: CNWSDFJJSJFOKK-UHFFFAOYSA-N
• XLogP: 6.90
• 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	482.00
LogP ≤ 5	6.90
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-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 58832910) is ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

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

The canonical SMILES for ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(C)cc4)c3)csc12.

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

The InChIKey is CNWSDFJJSJFOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-4-30-26(29)22-12-28-25(27)23-19(15-33-24(22)23)14-32-21-10-17(3)9-20(11-21)31-13-18-7-5-16(2)6-8-18/h5-12,15H,4,13-14H2,1-3H3.

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

ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 482.00 g/mol, XLogP of 6.90, 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-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 58832910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).