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

C26H40N4O4S — CID 143286169

IUPACethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate
SMILESCCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(CC)C(=O)OCC)cc2)nn(C)c1=O
InChIInChI=1S/C26H40N4O4S/c1-6-9-10-11-12-19-30-23(31)22(28-29(5)25(30)33)27-18-17-20-13-15-21(16-14-20)35-26(4,7-2)24(32)34-8-3/h13-16H,6-12,17-19H2,1-5H3,(H,27,28)
InChIKeyHPYVNMQDFZYPLA-UHFFFAOYSA-N
MW504.70 g/mol
LogP4.39
Rot. Bonds15

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

ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate (PubChem CID 143286169) has the molecular formula C26H40N4O4S and a molecular weight of 504.70 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate
PubChem CID143286169
Molecular FormulaC26H40N4O4S
Molecular Weight504.70 g/mol
Exact Mass504.28
IUPAC Nameethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate
SMILESCCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(CC)C(=O)OCC)cc2)nn(C)c1=O
InChIInChI=1S/C26H40N4O4S/c1-6-9-10-11-12-19-30-23(31)22(28-29(5)25(30)33)27-18-17-20-13-15-21(16-14-20)35-26(4,7-2)24(32)34-8-3/h13-16H,6-12,17-19H2,1-5H3,(H,27,28)
InChIKeyHPYVNMQDFZYPLA-UHFFFAOYSA-N
XLogP4.39
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 59298847
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
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpentanoic acid
CID 68811779
ethyl 2-[4-[2-[(2,4-diheptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298839
2-[4-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 11626792
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
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpropanoic acid
CID 68810276
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
CID 68810702
ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849
ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate
CID 68580991
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate?
The IUPAC name of ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate (CID 143286169) is ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate?
The canonical SMILES for ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate is CCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(CC)C(=O)OCC)cc2)nn(C)c1=O.
What is the InChIKey of ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate?
The InChIKey is HPYVNMQDFZYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4S/c1-6-9-10-11-12-19-30-23(31)22(28-29(5)25(30)33)27-18-17-20-13-15-21(16-14-20)35-26(4,7-2)24(32)34-8-3/h13-16H,6-12,17-19H2,1-5H3,(H,27,28).
What are the key properties of ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate?
ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate 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-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylbutanoate is sourced from PubChem (CID 143286169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).