1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone

C29H22IN3O5S — CID 146703683

About 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone

1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone (PubChem CID 146703683) has the molecular formula C29H22IN3O5S and a molecular weight of 651.48 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
• PubChem CID: 146703683
• Molecular Formula: C29H22IN3O5S
• Molecular Weight: 651.48 g/mol
• Exact Mass: 651.03
• IUPAC Name: 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
• SMILES: COc1cc(OCc2cccc(CC(=O)c3ccc(I)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C29H22IN3O5S/c1-35-21-12-25(22-14-27(38-26(22)13-21)23-15-33-28(31-23)39-29(32-33)36-2)37-16-18-5-3-4-17(10-18)11-24(34)19-6-8-20(30)9-7-19/h3-10,12-15H,11,16H2,1-2H3
• InChIKey: QWYYHXAQGMISBB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 88.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.48
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone?

The IUPAC name of 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone (CID 146703683) is 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone.

What is the SMILES notation for 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone?

The canonical SMILES for 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone is COc1cc(OCc2cccc(CC(=O)c3ccc(I)cc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone?

The InChIKey is QWYYHXAQGMISBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22IN3O5S/c1-35-21-12-25(22-14-27(38-26(22)13-21)23-15-33-28(31-23)39-29(32-33)36-2)37-16-18-5-3-4-17(10-18)11-24(34)19-6-8-20(30)9-7-19/h3-10,12-15H,11,16H2,1-2H3.

What are the key properties of 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone?

1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone has a molecular weight of 651.48 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone is sourced from PubChem (CID 146703683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).