3-(ethylamino)-3-thiophen-2-ylpropanoic acid

C9H13NO2S — CID 43727780

IUPAC3-(ethylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCNC(CC(=O)O)c1cccs1
InChIInChI=1S/C9H13NO2S/c1-2-10-7(6-9(11)12)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3,(H,11,12)
InChIKeyXKQFGRVFJTUWDZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.87
Rot. Bonds5

About 3-(ethylamino)-3-thiophen-2-ylpropanoic acid

3-(ethylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43727780) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(ethylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43727780
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(ethylamino)-3-thiophen-2-ylpropanoic acid
SMILESCCNC(CC(=O)O)c1cccs1
InChIInChI=1S/C9H13NO2S/c1-2-10-7(6-9(11)12)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3,(H,11,12)
InChIKeyXKQFGRVFJTUWDZ-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(ethylamino)-3-thiophen-2-ylpropanoic acid (CID 43727780) is 3-(ethylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(ethylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(ethylamino)-3-thiophen-2-ylpropanoic acid is CCNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-(ethylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is XKQFGRVFJTUWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-10-7(6-9(11)12)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3,(H,11,12).
What are the key properties of 3-(ethylamino)-3-thiophen-2-ylpropanoic acid?
3-(ethylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 199.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).