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

C31H35N3O5S — CID 4112351

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

2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 4112351) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 4112351
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H35N3O5S/c1-4-18-39-25-13-11-24(12-14-25)32-29(35)20-26-30(36)34(21-23-8-6-5-7-9-23)31(40)33(26)17-16-22-10-15-27(37-2)28(19-22)38-3/h5-15,19,26H,4,16-18,20-21H2,1-3H3,(H,32,35)
• InChIKey: UPKXZGMVPOKRLG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 4112351) is 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is UPKXZGMVPOKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-4-18-39-25-13-11-24(12-14-25)32-29(35)20-26-30(36)34(21-23-8-6-5-7-9-23)31(40)33(26)17-16-22-10-15-27(37-2)28(19-22)38-3/h5-15,19,26H,4,16-18,20-21H2,1-3H3,(H,32,35).

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

2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 561.70 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 4112351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).