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

C34H28N4O7S — CID 126069425

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

2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126069425) has the molecular formula C34H28N4O7S and a molecular weight of 636.69 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126069425
• Molecular Formula: C34H28N4O7S
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.17
• IUPAC Name: 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: COc1cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H28N4O7S/c1-21-12-14-26(16-22(21)2)37-33(41)28(32(40)36(34(37)46)25-9-5-4-6-10-25)17-23-13-15-29(30(18-23)44-3)45-20-31(39)35-24-8-7-11-27(19-24)38(42)43/h4-19H,20H2,1-3H3,(H,35,39)/b28-17+
• InChIKey: FZXMVPVHHQLCBM-OGLMXYFKSA-N
• XLogP: 5.99
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 126069425) is 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is COc1cc(/C=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.

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

The InChIKey is FZXMVPVHHQLCBM-OGLMXYFKSA-N. The full InChI is InChI=1S/C34H28N4O7S/c1-21-12-14-26(16-22(21)2)37-33(41)28(32(40)36(34(37)46)25-9-5-4-6-10-25)17-23-13-15-29(30(18-23)44-3)45-20-31(39)35-24-8-7-11-27(19-24)38(42)43/h4-19H,20H2,1-3H3,(H,35,39)/b28-17+.

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

2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 636.69 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126069425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).