2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide

C21H18BrN3O5S — CID 126050648

About 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126050648) has the molecular formula C21H18BrN3O5S and a molecular weight of 504.36 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126050648
• Molecular Formula: C21H18BrN3O5S
• Molecular Weight: 504.36 g/mol
• Exact Mass: 503.02
• IUPAC Name: 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H18BrN3O5S/c1-2-29-16-10-12(8-14-19(27)24-21(31)25-20(14)28)9-15(22)18(16)30-11-17(26)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,24,25,27,28,31)
• InChIKey: UOFXFJYOCQACJS-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
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-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide (CID 126050648) is 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is UOFXFJYOCQACJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5S/c1-2-29-16-10-12(8-14-19(27)24-21(31)25-20(14)28)9-15(22)18(16)30-11-17(26)23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,23,26)(H2,24,25,27,28,31).

What are the key properties of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide?

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 504.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126050648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).