2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C28H24FN3O5S — CID 126386143

About 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126386143) has the molecular formula C28H24FN3O5S and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126386143
• Molecular Formula: C28H24FN3O5S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccc(F)cc3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C28H24FN3O5S/c1-3-17-7-13-21(14-8-17)32-27(35)22(26(34)31-28(32)38)15-18-5-4-6-23(36-2)25(18)37-16-24(33)30-20-11-9-19(29)10-12-20/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,38)/b22-15+
• InChIKey: GUXRWVONYUGHPU-PXLXIMEGSA-N
• XLogP: 4.25
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126386143) is 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCc1ccc(N2C(=O)/C(=C/c3cccc(OC)c3OCC(=O)Nc3ccc(F)cc3)C(=O)NC2=S)cc1.

What is the InChIKey of 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is GUXRWVONYUGHPU-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H24FN3O5S/c1-3-17-7-13-21(14-8-17)32-27(35)22(26(34)31-28(32)38)15-18-5-4-6-23(36-2)25(18)37-16-24(33)30-20-11-9-19(29)10-12-20/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,38)/b22-15+.

What are the key properties of 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 533.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126386143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).