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

C32H32F3N3O6S — CID 3653359

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

methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 3653359) has the molecular formula C32H32F3N3O6S and a molecular weight of 643.68 g/mol. Its IUPAC name is methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 3653359
• Molecular Formula: C32H32F3N3O6S
• Molecular Weight: 643.68 g/mol
• Exact Mass: 643.20
• IUPAC Name: methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOc1ccc(CCN2C(=S)N(c3cccc(C(F)(F)F)c3)C(=O)C2CC(=O)Nc2ccc(C(=O)OC)cc2)cc1OCC
• InChI: InChI=1S/C32H32F3N3O6S/c1-4-43-26-14-9-20(17-27(26)44-5-2)15-16-37-25(19-28(39)36-23-12-10-21(11-13-23)30(41)42-3)29(40)38(31(37)45)24-8-6-7-22(18-24)32(33,34)35/h6-14,17-18,25H,4-5,15-16,19H2,1-3H3,(H,36,39)
• InChIKey: HEOOGKJVCKZJRC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.68
LogP ≤ 5	5.86
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 methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate (CID 3653359) is methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate is CCOc1ccc(CCN2C(=S)N(c3cccc(C(F)(F)F)c3)C(=O)C2CC(=O)Nc2ccc(C(=O)OC)cc2)cc1OCC.

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

The InChIKey is HEOOGKJVCKZJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O6S/c1-4-43-26-14-9-20(17-27(26)44-5-2)15-16-37-25(19-28(39)36-23-12-10-21(11-13-23)30(41)42-3)29(40)38(31(37)45)24-8-6-7-22(18-24)32(33,34)35/h6-14,17-18,25H,4-5,15-16,19H2,1-3H3,(H,36,39).

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

methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 643.68 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3653359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).