N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide

C26H28BrN3O5S — CID 4568403

About N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 4568403) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 4568403
• Molecular Formula: C26H28BrN3O5S
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.09
• IUPAC Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
• SMILES: CCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccc(Br)c(C)c3C)c(OC)c2)C(=O)N(CC)C1=S
• InChI: InChI=1S/C26H28BrN3O5S/c1-6-29-24(32)18(25(33)30(7-2)26(29)36)12-17-8-11-21(22(13-17)34-5)35-14-23(31)28-20-10-9-19(27)15(3)16(20)4/h8-13H,6-7,14H2,1-5H3,(H,28,31)
• InChIKey: SGKSLBPDOHZERX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
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 N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (CID 4568403) is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is CCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccc(Br)c(C)c3C)c(OC)c2)C(=O)N(CC)C1=S.

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

The InChIKey is SGKSLBPDOHZERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-6-29-24(32)18(25(33)30(7-2)26(29)36)12-17-8-11-21(22(13-17)34-5)35-14-23(31)28-20-10-9-19(27)15(3)16(20)4/h8-13H,6-7,14H2,1-5H3,(H,28,31).

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

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 574.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 4568403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).