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

C33H46N4O4S — CID 59298846

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

ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 59298846) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate
• PubChem CID: 59298846
• Molecular Formula: C33H46N4O4S
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.32
• IUPAC Name: ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate
• SMILES: CCCCCCCn1c(=O)c(NCCCCc2cccc(SC(C)(C)C(=O)OCC)c2)nn(Cc2ccccc2)c1=O
• InChI: InChI=1S/C33H46N4O4S/c1-5-7-8-9-15-23-36-30(38)29(35-37(32(36)40)25-27-18-11-10-12-19-27)34-22-14-13-17-26-20-16-21-28(24-26)42-33(3,4)31(39)41-6-2/h10-12,16,18-21,24H,5-9,13-15,17,22-23,25H2,1-4H3,(H,34,35)
• InChIKey: SKZFNDLQSOVJDU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	6.29
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-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate (CID 59298846) is ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate.

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

The canonical SMILES for ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate is CCCCCCCn1c(=O)c(NCCCCc2cccc(SC(C)(C)C(=O)OCC)c2)nn(Cc2ccccc2)c1=O.

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

The InChIKey is SKZFNDLQSOVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4S/c1-5-7-8-9-15-23-36-30(38)29(35-37(32(36)40)25-27-18-11-10-12-19-27)34-22-14-13-17-26-20-16-21-28(24-26)42-33(3,4)31(39)41-6-2/h10-12,16,18-21,24H,5-9,13-15,17,22-23,25H2,1-4H3,(H,34,35).

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

ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 594.82 g/mol, XLogP of 6.29, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 59298846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).