ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate

C30H28F3N3O5S — CID 92907477

About ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 92907477) has the molecular formula C30H28F3N3O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 92907477
• Molecular Formula: C30H28F3N3O5S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H28F3N3O5S/c1-3-41-28(39)20-9-11-22(12-10-20)34-26(37)18-25-27(38)36(23-6-4-5-21(17-23)30(31,32)33)29(42)35(25)16-15-19-7-13-24(40-2)14-8-19/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,34,37)/t25-/m1/s1
• InChIKey: CKPCEVXIKDDGGY-RUZDIDTESA-N
• XLogP: 5.46
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	5.46
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-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate (CID 92907477) is ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CCc2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is CKPCEVXIKDDGGY-RUZDIDTESA-N. The full InChI is InChI=1S/C30H28F3N3O5S/c1-3-41-28(39)20-9-11-22(12-10-20)34-26(37)18-25-27(38)36(23-6-4-5-21(17-23)30(31,32)33)29(42)35(25)16-15-19-7-13-24(40-2)14-8-19/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,34,37)/t25-/m1/s1.

What are the key properties of ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 599.63 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4R)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 92907477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).