2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide

C28H28IN3O5S — CID 3612106

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide (PubChem CID 3612106) has the molecular formula C28H28IN3O5S and a molecular weight of 645.52 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 3612106
• Molecular Formula: C28H28IN3O5S
• Molecular Weight: 645.52 g/mol
• Exact Mass: 645.08
• IUPAC Name: 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(I)cc3)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1
• InChI: InChI=1S/C28H28IN3O5S/c1-35-22-11-9-21(10-12-22)32-27(34)23(17-26(33)30-20-7-5-19(29)6-8-20)31(28(32)38)15-14-18-4-13-24(36-2)25(16-18)37-3/h4-13,16,23H,14-15,17H2,1-3H3,(H,30,33)
• InChIKey: VZPYQFJNWAYBGM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide (CID 3612106) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide.

What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide is COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(I)cc3)N(CCc3ccc(OC)c(OC)c3)C2=S)cc1.

What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide?

The InChIKey is VZPYQFJNWAYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28IN3O5S/c1-35-22-11-9-21(10-12-22)32-27(34)23(17-26(33)30-20-7-5-19(29)6-8-20)31(28(32)38)15-14-18-4-13-24(36-2)25(16-18)37-3/h4-13,16,23H,14-15,17H2,1-3H3,(H,30,33).

What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide?

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 645.52 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 3612106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).