methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C27H24N2O7S — CID 4022048

About methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 4022048) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• PubChem CID: 4022048
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(C=C3C(=O)NC(=S)N(c4cccc(C)c4C)C3=O)cc2OC)o1
• InChI: InChI=1S/C27H24N2O7S/c1-15-6-5-7-20(16(15)2)29-25(31)19(24(30)28-27(29)37)12-17-8-10-21(23(13-17)33-3)35-14-18-9-11-22(36-18)26(32)34-4/h5-13H,14H2,1-4H3,(H,28,30,37)
• InChIKey: KGKBMOOWQZQLLH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 4022048) is methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C3C(=O)NC(=S)N(c4cccc(C)c4C)C3=O)cc2OC)o1.

What is the InChIKey of methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The InChIKey is KGKBMOOWQZQLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-15-6-5-7-20(16(15)2)29-25(31)19(24(30)28-27(29)37)12-17-8-10-21(23(13-17)33-3)35-14-18-9-11-22(36-18)26(32)34-4/h5-13H,14H2,1-4H3,(H,28,30,37).

What are the key properties of methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 4022048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).