5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H26N4O4S — CID 3115772

About 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3115772) has the molecular formula C31H26N4O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 3115772
• Molecular Formula: C31H26N4O4S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.17
• IUPAC Name: 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N(c3ccccc3)C2=S)cc1C
• InChI: InChI=1S/C31H26N4O4S/c1-19-10-11-27(16-20(19)2)34-30(37)28(29(36)33(31(34)40)24-8-6-5-7-9-24)18-23-17-21(3)32(22(23)4)25-12-14-26(15-13-25)35(38)39/h5-18H,1-4H3
• InChIKey: CVXUXIUJXBAOOM-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 88.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3115772) is 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N(c3ccccc3)C2=S)cc1C.

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

The InChIKey is CVXUXIUJXBAOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S/c1-19-10-11-27(16-20(19)2)34-30(37)28(29(36)33(31(34)40)24-8-6-5-7-9-24)18-23-17-21(3)32(22(23)4)25-12-14-26(15-13-25)35(38)39/h5-18H,1-4H3.

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

5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 550.64 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3115772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).