(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H25N3O4S — CID 126110407

About (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126110407) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126110407
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)NC2=S)c(OC)c1
• InChI: InChI=1S/C29H25N3O4S/c1-18-7-6-8-19(13-18)16-31-17-20(22-9-4-5-10-24(22)31)14-23-27(33)30-29(37)32(28(23)34)25-12-11-21(35-2)15-26(25)36-3/h4-15,17H,16H2,1-3H3,(H,30,33,37)/b23-14+
• InChIKey: DGABKKSNSITXKE-OEAKJJBVSA-N
• XLogP: 4.85
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.85
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 (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126110407) is (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)C(=O)NC2=S)c(OC)c1.

What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DGABKKSNSITXKE-OEAKJJBVSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-18-7-6-8-19(13-18)16-31-17-20(22-9-4-5-10-24(22)31)14-23-27(33)30-29(37)32(28(23)34)25-12-11-21(35-2)15-26(25)36-3/h4-15,17H,16H2,1-3H3,(H,30,33,37)/b23-14+.

What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 511.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126110407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).