(5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H25N3O2S — CID 126246585

About (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126246585) has the molecular formula C32H25N3O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126246585
• Molecular Formula: C32H25N3O2S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.17
• IUPAC Name: (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(C)c(N2C(=O)/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=S)c1
• InChI: InChI=1S/C32H25N3O2S/c1-20-11-12-21(2)29(15-20)35-31(37)27(30(36)33-32(35)38)17-25-19-34(28-10-6-5-9-26(25)28)18-22-13-14-23-7-3-4-8-24(23)16-22/h3-17,19H,18H2,1-2H3,(H,33,36,38)/b27-17+
• InChIKey: KIJAZQSFEGFBPD-WPWMEQJKSA-N
• XLogP: 6.29
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126246585) is (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(C)c(N2C(=O)/C(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=S)c1.

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

The InChIKey is KIJAZQSFEGFBPD-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H25N3O2S/c1-20-11-12-21(2)29(15-20)35-31(37)27(30(36)33-32(35)38)17-25-19-34(28-10-6-5-9-26(25)28)18-22-13-14-23-7-3-4-8-24(23)16-22/h3-17,19H,18H2,1-2H3,(H,33,36,38)/b27-17+.

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

(5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 515.64 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126246585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).