[3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate

C30H25N3O8S2 — CID 3301911

About [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate (PubChem CID 3301911) has the molecular formula C30H25N3O8S2 and a molecular weight of 619.68 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 3301911
• Molecular Formula: C30H25N3O8S2
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.11
• IUPAC Name: [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
• SMILES: CSc1nn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=S
• InChI: InChI=1S/C30H25N3O8S2/c1-43-25-24(42)31-30(37)33(32-25)26-23(41-29(36)20-15-9-4-10-16-20)22(40-28(35)19-13-7-3-8-14-19)21(39-26)17-38-27(34)18-11-5-2-6-12-18/h2-16,21-23,26H,17H2,1H3,(H,31,37,42)
• InChIKey: SYAMVUMWPINMJM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate (CID 3301911) is [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate is CSc1nn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=S.

What is the InChIKey of [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is SYAMVUMWPINMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O8S2/c1-43-25-24(42)31-30(37)33(32-25)26-23(41-29(36)20-15-9-4-10-16-20)22(40-28(35)19-13-7-3-8-14-19)21(39-26)17-38-27(34)18-11-5-2-6-12-18/h2-16,21-23,26H,17H2,1H3,(H,31,37,42).

What are the key properties of [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate?

[3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 619.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-(6-methylsulfanyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 3301911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).