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

C29H27N3O5S — CID 126387509

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

N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126387509) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126387509
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1cccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)NC2=S)c1
• InChI: InChI=1S/C29H27N3O5S/c1-4-36-24-10-6-8-22(16-24)32-28(35)25(27(34)31-29(32)38)15-20-7-5-9-23(14-20)37-17-26(33)30-21-12-11-18(2)19(3)13-21/h5-16H,4,17H2,1-3H3,(H,30,33)(H,31,34,38)/b25-15+
• InChIKey: YPHFNRFDCXCQFO-MFKUBSTISA-N
• XLogP: 4.55
• 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	529.62
LogP ≤ 5	4.55
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 N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126387509) is N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is CCOc1cccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)NC2=S)c1.

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

The InChIKey is YPHFNRFDCXCQFO-MFKUBSTISA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-4-36-24-10-6-8-22(16-24)32-28(35)25(27(34)31-29(32)38)15-20-7-5-9-23(14-20)37-17-26(33)30-21-12-11-18(2)19(3)13-21/h5-16H,4,17H2,1-3H3,(H,30,33)(H,31,34,38)/b25-15+.

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

N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 529.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126387509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).