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

C25H38N4O4S — CID 59298847

IUPACethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(C)C(=O)OCC)cc2)nn(C)c1=O
InChIInChI=1S/C25H38N4O4S/c1-6-8-9-10-11-18-29-22(30)21(27-28(5)24(29)32)26-17-16-19-12-14-20(15-13-19)34-25(3,4)23(31)33-7-2/h12-15H,6-11,16-18H2,1-5H3,(H,26,27)
InChIKeyNFLAKJHSLQYCQT-UHFFFAOYSA-N
MW490.67 g/mol
LogP4.00
Rot. Bonds14

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

ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate (PubChem CID 59298847) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 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-methylpropanoate.

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-methylpropanoate
PubChem CID59298847
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Nameethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
SMILESCCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(C)C(=O)OCC)cc2)nn(C)c1=O
InChIInChI=1S/C25H38N4O4S/c1-6-8-9-10-11-18-29-22(30)21(27-28(5)24(29)32)26-17-16-19-12-14-20(15-13-19)34-25(3,4)23(31)33-7-2/h12-15H,6-11,16-18H2,1-5H3,(H,26,27)
InChIKeyNFLAKJHSLQYCQT-UHFFFAOYSA-N
XLogP4.00
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 11626792
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
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
ethyl 2-[3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-heptylamino]propoxy]phenyl]sulfanyl-2-methylpropanoate
CID 11856222
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
ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849

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-methylpropanoate?
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-methylpropanoate (CID 59298847) is ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate.
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-methylpropanoate?
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-methylpropanoate is CCCCCCCn1c(=O)c(NCCc2ccc(SC(C)(C)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-methylpropanoate?
The InChIKey is NFLAKJHSLQYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-6-8-9-10-11-18-29-22(30)21(27-28(5)24(29)32)26-17-16-19-12-14-20(15-13-19)34-25(3,4)23(31)33-7-2/h12-15H,6-11,16-18H2,1-5H3,(H,26,27).
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-methylpropanoate?
ethyl 2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate has a molecular weight of 490.67 g/mol, XLogP of 4.00, 14 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-methylpropanoate is sourced from PubChem (CID 59298847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).