5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H21N3O3S — CID 50855289

About 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50855289) has the molecular formula C28H21N3O3S and a molecular weight of 479.56 g/mol. Its IUPAC name is 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50855289
• Molecular Formula: C28H21N3O3S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.13
• IUPAC Name: 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(-n2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)c2)cc1
• InChI: InChI=1S/C28H21N3O3S/c1-34-24-14-12-21(13-15-24)29-17-16-20(19-29)18-25-26(32)30(22-8-4-2-5-9-22)28(35)31(27(25)33)23-10-6-3-7-11-23/h2-19H,1H3
• InChIKey: VOJFYEQEGLTFRL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.23
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-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50855289) is 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(-n2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)c2)cc1.

What is the InChIKey of 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is VOJFYEQEGLTFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3S/c1-34-24-14-12-21(13-15-24)29-17-16-20(19-29)18-25-26(32)30(22-8-4-2-5-9-22)28(35)31(27(25)33)23-10-6-3-7-11-23/h2-19H,1H3.

What are the key properties of 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.56 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50855289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).