ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate

C20H20N4O4S — CID 90542260

IUPACethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C20H20N4O4S/c1-2-28-19(26)13-5-7-14(8-6-13)21-17(25)12-23-20(27)24(15-9-10-15)18(22-23)16-4-3-11-29-16/h3-8,11,15H,2,9-10,12H2,1H3,(H,21,25)
InChIKeyUQTWHBOYFBCQPL-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.92
Rot. Bonds7

About ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate (PubChem CID 90542260) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
PubChem CID90542260
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C20H20N4O4S/c1-2-28-19(26)13-5-7-14(8-6-13)21-17(25)12-23-20(27)24(15-9-10-15)18(22-23)16-4-3-11-29-16/h3-8,11,15H,2,9-10,12H2,1H3,(H,21,25)
InChIKeyUQTWHBOYFBCQPL-UHFFFAOYSA-N
XLogP2.92
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
CID 90542211
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 90542209
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-ethylacetamide
CID 90542236
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 90542240
N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide
CID 90542234
methyl 4-[(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]benzoate
CID 71793587
ethyl 4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)acetyl]amino]benzoate
CID 16879520
N-[4-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 71793744
4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 121117178
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetonitrile
CID 71793580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate (CID 90542260) is ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)n(C3CC3)c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The InChIKey is UQTWHBOYFBCQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-28-19(26)13-5-7-14(8-6-13)21-17(25)12-23-20(27)24(15-9-10-15)18(22-23)16-4-3-11-29-16/h3-8,11,15H,2,9-10,12H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 90542260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).