(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H29N3O2S — CID 126028619

About (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126028619) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126028619
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C(=O)N(c2ccccc2)C1=S
• InChI: InChI=1S/C28H29N3O2S/c1-6-14-29-26(32)25(27(33)31(28(29)34)23-10-8-7-9-11-23)17-22-16-20(4)30(21(22)5)24-13-12-18(2)19(3)15-24/h7-13,15-17H,6,14H2,1-5H3/b25-17+
• InChIKey: CTUXRSWQJHLFAE-KOEQRZSOSA-N
• XLogP: 5.66
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126028619) is (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C(=O)N(c2ccccc2)C1=S.

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

The InChIKey is CTUXRSWQJHLFAE-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-6-14-29-26(32)25(27(33)31(28(29)34)23-10-8-7-9-11-23)17-22-16-20(4)30(21(22)5)24-13-12-18(2)19(3)15-24/h7-13,15-17H,6,14H2,1-5H3/b25-17+.

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

(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 471.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126028619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).