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

C25H21Cl2NO4S — CID 86611391

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

ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 86611391) has the molecular formula C25H21Cl2NO4S and a molecular weight of 502.42 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 86611391
• Molecular Formula: C25H21Cl2NO4S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.06
• IUPAC Name: ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cnc(Cl)c2c(COc3cccc(OCCc4ccc(Cl)cc4)c3)csc12
• InChI: InChI=1S/C25H21Cl2NO4S/c1-2-30-25(29)21-13-28-24(27)22-17(15-33-23(21)22)14-32-20-5-3-4-19(12-20)31-11-10-16-6-8-18(26)9-7-16/h3-9,12-13,15H,2,10-11,14H2,1H3
• InChIKey: INSKVUYRGFDYIQ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	6.98
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-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 86611391) is ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

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

The canonical SMILES for ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(COc3cccc(OCCc4ccc(Cl)cc4)c3)csc12.

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

The InChIKey is INSKVUYRGFDYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4S/c1-2-30-25(29)21-13-28-24(27)22-17(15-33-23(21)22)14-32-20-5-3-4-19(12-20)31-11-10-16-6-8-18(26)9-7-16/h3-9,12-13,15H,2,10-11,14H2,1H3.

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

ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 502.42 g/mol, XLogP of 6.98, 9 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-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 86611391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).