2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C26H26FN3O3S2 — CID 26525709

About 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 26525709) has the molecular formula C26H26FN3O3S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 26525709
• Molecular Formula: C26H26FN3O3S2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3sccc3C)C2=S)cc1
• InChI: InChI=1S/C26H26FN3O3S2/c1-3-33-21-10-8-20(9-11-21)30-25(32)22(16-24(31)28-19-6-4-18(27)5-7-19)29(26(30)34)14-12-23-17(2)13-15-35-23/h4-11,13,15,22H,3,12,14,16H2,1-2H3,(H,28,31)/t22-/m0/s1
• InChIKey: ATFGMQHXKXGQMO-QFIPXVFZSA-N
• XLogP: 5.17
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.17
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-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 26525709) is 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3sccc3C)C2=S)cc1.

What is the InChIKey of 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is ATFGMQHXKXGQMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26FN3O3S2/c1-3-33-21-10-8-20(9-11-21)30-25(32)22(16-24(31)28-19-6-4-18(27)5-7-19)29(26(30)34)14-12-23-17(2)13-15-35-23/h4-11,13,15,22H,3,12,14,16H2,1-2H3,(H,28,31)/t22-/m0/s1.

What are the key properties of 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 511.64 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 26525709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).