ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C30H31N3O6S — CID 4674137

About ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4674137) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4674137
• Molecular Formula: C30H31N3O6S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.19
• IUPAC Name: ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C30H31N3O6S/c1-4-39-29(36)21-11-13-22(14-12-21)31-27(34)19-24-28(35)33(23-8-6-5-7-9-23)30(40)32(24)17-16-20-10-15-25(37-2)26(18-20)38-3/h5-15,18,24H,4,16-17,19H2,1-3H3,(H,31,34)
• InChIKey: YOPVEINALJQPQJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4674137) is ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is YOPVEINALJQPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-4-39-29(36)21-11-13-22(14-12-21)31-27(34)19-24-28(35)33(23-8-6-5-7-9-23)30(40)32(24)17-16-20-10-15-25(37-2)26(18-20)38-3/h5-15,18,24H,4,16-17,19H2,1-3H3,(H,31,34).

What are the key properties of ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 561.66 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4674137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).