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

C30H28IN3O5S — CID 126390228

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

2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126390228) has the molecular formula C30H28IN3O5S and a molecular weight of 669.54 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126390228
• Molecular Formula: C30H28IN3O5S
• Molecular Weight: 669.54 g/mol
• Exact Mass: 669.08
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C30H28IN3O5S/c1-4-19-8-12-22(13-9-19)34-29(37)23(28(36)33-30(34)40)14-20-15-24(31)27(25(16-20)38-5-2)39-17-26(35)32-21-10-6-18(3)7-11-21/h6-16H,4-5,17H2,1-3H3,(H,32,35)(H,33,36,40)/b23-14+
• InChIKey: JAFUBTFVLXVASS-OEAKJJBVSA-N
• XLogP: 5.41
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.54
LogP ≤ 5	5.41
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': 'iodine', '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-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126390228) is 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is JAFUBTFVLXVASS-OEAKJJBVSA-N. The full InChI is InChI=1S/C30H28IN3O5S/c1-4-19-8-12-22(13-9-19)34-29(37)23(28(36)33-30(34)40)14-20-15-24(31)27(25(16-20)38-5-2)39-17-26(35)32-21-10-6-18(3)7-11-21/h6-16H,4-5,17H2,1-3H3,(H,32,35)(H,33,36,40)/b23-14+.

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

2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 669.54 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126390228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).