N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide

C29H27N3O6S — CID 3851651

About N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide

N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (PubChem CID 3851651) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
• PubChem CID: 3851651
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
• SMILES: CCOc1ccc(N2C(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C29H27N3O6S/c1-4-37-23-12-8-22(9-13-23)32-28(35)25(27(34)31-29(32)39)16-19-5-14-26(36-3)20(15-19)17-38-24-10-6-21(7-11-24)30-18(2)33/h5-16H,4,17H2,1-3H3,(H,30,33)(H,31,34,39)
• InChIKey: SCHXYAFIRWDUPT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide?

The IUPAC name of N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide (CID 3851651) is N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is CCOc1ccc(N2C(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C(=O)NC2=S)cc1.

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

The InChIKey is SCHXYAFIRWDUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-4-37-23-12-8-22(9-13-23)32-28(35)25(27(34)31-29(32)39)16-19-5-14-26(36-3)20(15-19)17-38-24-10-6-21(7-11-24)30-18(2)33/h5-16H,4,17H2,1-3H3,(H,30,33)(H,31,34,39).

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

N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide has a molecular weight of 545.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 3851651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).