ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate

C14H20N4O2S — CID 66191230

IUPACethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(SC)cc1
InChIInChI=1S/C14H20N4O2S/c1-4-20-13(19)14(2,16-9-10-17-18-15)11-5-7-12(21-3)8-6-11/h5-8,16H,4,9-10H2,1-3H3
InChIKeyJBPBJNZVINLVBO-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.09
Rot. Bonds8

About ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate

ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate (PubChem CID 66191230) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
PubChem CID66191230
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nameethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
SMILESCCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(SC)cc1
InChIInChI=1S/C14H20N4O2S/c1-4-20-13(19)14(2,16-9-10-17-18-15)11-5-7-12(21-3)8-6-11/h5-8,16H,4,9-10H2,1-3H3
InChIKeyJBPBJNZVINLVBO-UHFFFAOYSA-N
XLogP3.09
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 66190491
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214
ethyl 2-(2-azidoethylamino)-2-pyridin-2-ylpropanoate
CID 66189843
ethyl 2-(2-azidoethylamino)-2-(1,3-thiazol-2-yl)propanoate
CID 66188847
ethyl 2-(3-azidopropylamino)-2-pyridin-3-ylpropanoate
CID 66189937
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
ethyl 2-(4-propan-2-ylphenyl)-2-(propylamino)propanoate
CID 60796519
ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
CID 66190529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate?
The IUPAC name of ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate (CID 66191230) is ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate?
The canonical SMILES for ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate is CCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate?
The InChIKey is JBPBJNZVINLVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-20-13(19)14(2,16-9-10-17-18-15)11-5-7-12(21-3)8-6-11/h5-8,16H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate?
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate has a molecular weight of 308.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 66191230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).