ethyl 3-amino-3-thiophen-2-ylpropanoate

C9H13NO2S — CID 3359149

IUPACethyl 3-amino-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)CC(N)c1cccs1
InChIInChI=1S/C9H13NO2S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7H,2,6,10H2,1H3
InChIKeyXYBONARLWNRZCA-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.70
Rot. Bonds4

About ethyl 3-amino-3-thiophen-2-ylpropanoate

ethyl 3-amino-3-thiophen-2-ylpropanoate (PubChem CID 3359149) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is ethyl 3-amino-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-thiophen-2-ylpropanoate
PubChem CID3359149
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Nameethyl 3-amino-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)CC(N)c1cccs1
InChIInChI=1S/C9H13NO2S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7H,2,6,10H2,1H3
InChIKeyXYBONARLWNRZCA-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 3-amino-3-thiophen-2-ylpropanoate (CID 3359149) is ethyl 3-amino-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 3-amino-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 3-amino-3-thiophen-2-ylpropanoate is CCOC(=O)CC(N)c1cccs1.
What is the InChIKey of ethyl 3-amino-3-thiophen-2-ylpropanoate?
The InChIKey is XYBONARLWNRZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7H,2,6,10H2,1H3.
What are the key properties of ethyl 3-amino-3-thiophen-2-ylpropanoate?
ethyl 3-amino-3-thiophen-2-ylpropanoate has a molecular weight of 199.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 3359149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).