1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H14ClN3O5S2 — CID 91044087

About 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91044087) has the molecular formula C22H14ClN3O5S2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91044087
• Molecular Formula: C22H14ClN3O5S2
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.01
• IUPAC Name: 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1coc(C=Cc2sccc2C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H14ClN3O5S2/c1-12-11-31-17(19(12)26(29)30)6-7-18-13(8-9-33-18)10-16-20(27)24-22(32)25(21(16)28)15-4-2-14(23)3-5-15/h2-11H,1H3,(H,24,27,32)
• InChIKey: XNKVVKLLAJKVJE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91044087) is 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1coc(C=Cc2sccc2C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1[N+](=O)[O-].

What is the InChIKey of 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is XNKVVKLLAJKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O5S2/c1-12-11-31-17(19(12)26(29)30)6-7-18-13(8-9-33-18)10-16-20(27)24-22(32)25(21(16)28)15-4-2-14(23)3-5-15/h2-11H,1H3,(H,24,27,32).

What are the key properties of 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 499.96 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91044087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).