ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate

C27H42N4O5S — CID 11856222

About ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate

ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 11856222) has the molecular formula C27H42N4O5S and a molecular weight of 534.72 g/mol. Its IUPAC name is ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate
• PubChem CID: 11856222
• Molecular Formula: C27H42N4O5S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.29
• IUPAC Name: ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate
• SMILES: CCCCCCCN(CCCOc1cccc(SC(C)(C)C(=O)OCC)c1)c1nn(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C27H42N4O5S/c1-7-9-10-11-12-17-31(23-24(32)29(5)26(34)30(6)28-23)18-14-19-36-21-15-13-16-22(20-21)37-27(3,4)25(33)35-8-2/h13,15-16,20H,7-12,14,17-19H2,1-6H3
• InChIKey: XXGMXWCUZKRJIE-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 95.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate (CID 11856222) is ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate is CCCCCCCN(CCCOc1cccc(SC(C)(C)C(=O)OCC)c1)c1nn(C)c(=O)n(C)c1=O.

What is the InChIKey of ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate?

The InChIKey is XXGMXWCUZKRJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5S/c1-7-9-10-11-12-17-31(23-24(32)29(5)26(34)30(6)28-23)18-14-19-36-21-15-13-16-22(20-21)37-27(3,4)25(33)35-8-2/h13,15-16,20H,7-12,14,17-19H2,1-6H3.

What are the key properties of ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate?

ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 534.72 g/mol, XLogP of 4.16, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 11856222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).