(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C34H24ClN3O2S — CID 136859454

About (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136859454) has the molecular formula C34H24ClN3O2S and a molecular weight of 574.11 g/mol. Its IUPAC name is (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136859454
• Molecular Formula: C34H24ClN3O2S
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.13
• IUPAC Name: (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
• SMILES: Cc1cccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(O)=NC2=S)c1
• InChI: InChI=1S/C34H24ClN3O2S/c1-22-9-8-14-28(19-22)38-33(40)29(32(39)36-34(38)41)20-25-21-30(23-10-4-2-5-11-23)37(27-17-15-26(35)16-18-27)31(25)24-12-6-3-7-13-24/h2-21H,1H3,(H,36,39,41)/b29-20+
• InChIKey: IRNKLPASICHGIX-ZTKZIYFRSA-N
• XLogP: 8.44
• TPSA: 57.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136859454) is (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1cccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(O)=NC2=S)c1.

What is the InChIKey of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?

The InChIKey is IRNKLPASICHGIX-ZTKZIYFRSA-N. The full InChI is InChI=1S/C34H24ClN3O2S/c1-22-9-8-14-28(19-22)38-33(40)29(32(39)36-34(38)41)20-25-21-30(23-10-4-2-5-11-23)37(27-17-15-26(35)16-18-27)31(25)24-12-6-3-7-13-24/h2-21H,1H3,(H,36,39,41)/b29-20+.

What are the key properties of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?

(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 574.11 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136859454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).