ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate

C26H40N4O4S — CID 68580865

About ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate

ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 68580865) has the molecular formula C26H40N4O4S and a molecular weight of 504.70 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate
• PubChem CID: 68580865
• Molecular Formula: C26H40N4O4S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.28
• IUPAC Name: ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate
• SMILES: CCCCCCCn1c(=O)c(NCCCc2ccc(SC(C)(C)C(=O)OCC)cc2)nn(C)c1=O
• InChI: InChI=1S/C26H40N4O4S/c1-6-8-9-10-11-19-30-23(31)22(28-29(5)25(30)33)27-18-12-13-20-14-16-21(17-15-20)35-26(3,4)24(32)34-7-2/h14-17H,6-13,18-19H2,1-5H3,(H,27,28)
• InChIKey: FFMLQOOEDBTCNL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate (CID 68580865) is ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate is CCCCCCCn1c(=O)c(NCCCc2ccc(SC(C)(C)C(=O)OCC)cc2)nn(C)c1=O.

What is the InChIKey of ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate?

The InChIKey is FFMLQOOEDBTCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4S/c1-6-8-9-10-11-19-30-23(31)22(28-29(5)25(30)33)27-18-12-13-20-14-16-21(17-15-20)35-26(3,4)24(32)34-7-2/h14-17H,6-13,18-19H2,1-5H3,(H,27,28).

What are the key properties of ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate?

ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 504.70 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 68580865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).