ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate

C18H22N2O3S — CID 18124855

IUPACethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(C)C(C)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-4-23-18(22)14-8-5-6-9-15(14)19-17(21)12-20(3)13(2)16-10-7-11-24-16/h5-11,13H,4,12H2,1-3H3,(H,19,21)
InChIKeyJCTIXDFILHEFOO-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate

ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate (PubChem CID 18124855) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate
PubChem CID18124855
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(C)C(C)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-4-23-18(22)14-8-5-6-9-15(14)19-17(21)12-20(3)13(2)16-10-7-11-24-16/h5-11,13H,4,12H2,1-3H3,(H,19,21)
InChIKeyJCTIXDFILHEFOO-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate
CID 97100294
ethyl 2-[[2-[acetyl(propan-2-yl)amino]acetyl]amino]benzoate
CID 113158287
N-(2,4-dimethylphenyl)-2-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 40809350
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-[1-(2-methoxyphenyl)ethyl-methylamino]acetyl]amino]thiophene-3-carboxylate
CID 46482700
ethyl 2-[(5-oxo-5-thiophen-2-ylpentanoyl)amino]benzoate
CID 31782399
ethyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzoate
CID 63423354
N-(4-chlorophenyl)-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 18124847
ethyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 2442863
ethyl 2-[[2-(2-aminophenyl)acetyl]amino]benzoate
CID 28712736
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate (CID 18124855) is ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(C)C(C)c1cccs1.
What is the InChIKey of ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate?
The InChIKey is JCTIXDFILHEFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-23-18(22)14-8-5-6-9-15(14)19-17(21)12-20(3)13(2)16-10-7-11-24-16/h5-11,13H,4,12H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate?
ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate has a molecular weight of 346.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 18124855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).