ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

C26H23ClFN3O4S2 — CID 3294959

About ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3294959) has the molecular formula C26H23ClFN3O4S2 and a molecular weight of 560.07 g/mol. Its IUPAC name is ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3294959
• Molecular Formula: C26H23ClFN3O4S2
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.08
• IUPAC Name: ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccc(F)c(Cl)c4)C3=O)c2C)sc(C)c1C
• InChI: InChI=1S/C26H23ClFN3O4S2/c1-6-35-25(34)21-13(3)15(5)37-24(21)30-12(2)9-16(14(30)4)10-18-22(32)29-26(36)31(23(18)33)17-7-8-20(28)19(27)11-17/h7-11H,6H2,1-5H3,(H,29,32,36)
• InChIKey: VVKOCEUFACTXBF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	5.57
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate (CID 3294959) is ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4ccc(F)c(Cl)c4)C3=O)c2C)sc(C)c1C.

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

The InChIKey is VVKOCEUFACTXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4S2/c1-6-35-25(34)21-13(3)15(5)37-24(21)30-12(2)9-16(14(30)4)10-18-22(32)29-26(36)31(23(18)33)17-7-8-20(28)19(27)11-17/h7-11H,6H2,1-5H3,(H,29,32,36).

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

ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 560.07 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[1-(3-chloro-4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3294959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).