[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate

C19H19N5O2S — CID 7953800

IUPAC[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C19H19N5O2S/c1-2-13-6-3-4-8-15(13)21-19-23-16(22-18(20)24-19)12-26-17(25)10-9-14-7-5-11-27-14/h3-11H,2,12H2,1H3,(H3,20,21,22,23,24)/b10-9+
InChIKeyYTKYBIBGEADGMU-MDZDMXLPSA-N
MW381.46 g/mol
LogP3.58
Rot. Bonds7

About [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate

[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 7953800) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID7953800
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C19H19N5O2S/c1-2-13-6-3-4-8-15(13)21-19-23-16(22-18(20)24-19)12-26-17(25)10-9-14-7-5-11-27-14/h3-11H,2,12H2,1H3,(H3,20,21,22,23,24)/b10-9+
InChIKeyYTKYBIBGEADGMU-MDZDMXLPSA-N
XLogP3.58
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 7953800) is [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate is CCc1ccccc1Nc1nc(N)nc(COC(=O)/C=C/c2cccs2)n1.
What is the InChIKey of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is YTKYBIBGEADGMU-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-2-13-6-3-4-8-15(13)21-19-23-16(22-18(20)24-19)12-26-17(25)10-9-14-7-5-11-27-14/h3-11H,2,12H2,1H3,(H3,20,21,22,23,24)/b10-9+.
What are the key properties of [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate?
[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 381.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 7953800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).