2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide

C29H31N3O4S — CID 41067068

About 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide

2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 41067068) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 41067068
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide
• SMILES: COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2C)cc1OC
• InChI: InChI=1S/C29H31N3O4S/c1-19-10-12-23(20(2)14-19)30-27(33)16-24-28(34)32(17-21-8-6-5-7-9-21)29(37)31(24)18-22-11-13-25(35-3)26(15-22)36-4/h5-15,24H,16-18H2,1-4H3,(H,30,33)/t24-/m0/s1
• InChIKey: JXOKOIDZLBCLCP-DEOSSOPVSA-N
• XLogP: 4.85
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide (CID 41067068) is 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide is COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(C)cc2C)cc1OC.

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

The InChIKey is JXOKOIDZLBCLCP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-19-10-12-23(20(2)14-19)30-27(33)16-24-28(34)32(17-21-8-6-5-7-9-21)29(37)31(24)18-22-11-13-25(35-3)26(15-22)36-4/h5-15,24H,16-18H2,1-4H3,(H,30,33)/t24-/m0/s1.

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

2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 517.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 41067068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).