5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C36H28N2O4S — CID 3939731

About 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3939731) has the molecular formula C36H28N2O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3939731
• Molecular Formula: C36H28N2O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.18
• IUPAC Name: 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C36H28N2O4S/c1-2-41-33-23-25(20-21-32(33)42-24-27-14-11-13-26-12-9-10-19-30(26)27)22-31-34(39)37(28-15-5-3-6-16-28)36(43)38(35(31)40)29-17-7-4-8-18-29/h3-23H,2,24H2,1H3
• InChIKey: JSEWYJKVURNRDA-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3939731) is 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12.

What is the InChIKey of 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is JSEWYJKVURNRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O4S/c1-2-41-33-23-25(20-21-32(33)42-24-27-14-11-13-26-12-9-10-19-30(26)27)22-31-34(39)37(28-15-5-3-6-16-28)36(43)38(35(31)40)29-17-7-4-8-18-29/h3-23H,2,24H2,1H3.

What are the key properties of 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 584.70 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).