5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H27N3O4S — CID 126113282

About 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126113282) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126113282
• Molecular Formula: C29H27N3O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc(N2CCCC2)c(OC)cc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
• InChI: InChI=1S/C29H27N3O4S/c1-35-25-19-24(30-15-9-10-16-30)26(36-2)18-20(25)17-23-27(33)31(21-11-5-3-6-12-21)29(37)32(28(23)34)22-13-7-4-8-14-22/h3-8,11-14,17-19H,9-10,15-16H2,1-2H3
• InChIKey: NOMVMSSUXZSXMZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.05
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': 'anil_di_alk_B(251)', '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-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126113282) is 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(N2CCCC2)c(OC)cc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O.

What is the InChIKey of 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is NOMVMSSUXZSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-35-25-19-24(30-15-9-10-16-30)26(36-2)18-20(25)17-23-27(33)31(21-11-5-3-6-12-21)29(37)32(28(23)34)22-13-7-4-8-14-22/h3-8,11-14,17-19H,9-10,15-16H2,1-2H3.

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

5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 513.62 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126113282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).