ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

C21H18ClN3O4S — CID 87518037

About ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 87518037) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• PubChem CID: 87518037
• Molecular Formula: C21H18ClN3O4S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.07
• IUPAC Name: ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cnc(Cl)c2c(COc3cccc(-c4nnc(CC)o4)c3)csc12
• InChI: InChI=1S/C21H18ClN3O4S/c1-3-16-24-25-20(29-16)12-6-5-7-14(8-12)28-10-13-11-30-18-15(21(26)27-4-2)9-23-19(22)17(13)18/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: CZAXDKNBXONYEH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 87.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 87518037) is ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The canonical SMILES for ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(COc3cccc(-c4nnc(CC)o4)c3)csc12.

What is the InChIKey of ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

The InChIKey is CZAXDKNBXONYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-3-16-24-25-20(29-16)12-6-5-7-14(8-12)28-10-13-11-30-18-15(21(26)27-4-2)9-23-19(22)17(13)18/h5-9,11H,3-4,10H2,1-2H3.

What are the key properties of ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?

ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 443.91 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 87518037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).