ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C28H27N3O4S — CID 3834030

About ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3834030) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 3834030
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4cccc(C)c4C)C3=O)c2C)c1
• InChI: InChI=1S/C28H27N3O4S/c1-6-35-27(34)20-10-8-11-22(14-20)30-17(3)13-21(19(30)5)15-23-25(32)29-28(36)31(26(23)33)24-12-7-9-16(2)18(24)4/h7-15H,6H2,1-5H3,(H,29,32,36)
• InChIKey: XNMNJPDVUQJYSG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3834030) is ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4cccc(C)c4C)C3=O)c2C)c1.

What is the InChIKey of ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is XNMNJPDVUQJYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-6-35-27(34)20-10-8-11-22(14-20)30-17(3)13-21(19(30)5)15-23-25(32)29-28(36)31(26(23)33)24-12-7-9-16(2)18(24)4/h7-15H,6H2,1-5H3,(H,29,32,36).

What are the key properties of ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 501.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3834030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).