ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C31H33N3O5S — CID 92907480

About ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 92907480) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 92907480
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H33N3O5S/c1-3-39-30(37)24-11-13-25(14-12-24)32-28(35)21-27-29(36)34(20-18-22-7-5-4-6-8-22)31(40)33(27)19-17-23-9-15-26(38-2)16-10-23/h4-16,27H,3,17-21H2,1-2H3,(H,32,35)/t27-/m0/s1
• InChIKey: UBBJKAABCNARHV-MHZLTWQESA-N
• XLogP: 4.48
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.48
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 ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 92907480) is ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCc2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is UBBJKAABCNARHV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-3-39-30(37)24-11-13-25(14-12-24)32-28(35)21-27-29(36)34(20-18-22-7-5-4-6-8-22)31(40)33(27)19-17-23-9-15-26(38-2)16-10-23/h4-16,27H,3,17-21H2,1-2H3,(H,32,35)/t27-/m0/s1.

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

ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 559.69 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 92907480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).