3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid

C10H14ClNO2S — CID 106036883

IUPAC3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCc1ccc(Cl)s1
InChIInChI=1S/C10H14ClNO2S/c1-7(6-10(13)14)12-5-4-8-2-3-9(11)15-8/h2-3,7,12H,4-6H2,1H3,(H,13,14)
InChIKeyTUMLQFPTTRIAGG-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid

3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid (PubChem CID 106036883) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
PubChem CID106036883
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCc1ccc(Cl)s1
InChIInChI=1S/C10H14ClNO2S/c1-7(6-10(13)14)12-5-4-8-2-3-9(11)15-8/h2-3,7,12H,4-6H2,1H3,(H,13,14)
InChIKeyTUMLQFPTTRIAGG-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 115713587
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106040031
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
N-[2-(5-chlorothiophen-2-yl)ethyl]-1,1-dimethoxypropan-2-amine
CID 106042292
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylsulfanylpropanamide
CID 86996141
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
3-(5-chlorothiophen-2-yl)-N-(1-hydroxypropan-2-yl)propanamide
CID 78888236
2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106042146
ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
CID 106036934

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid (CID 106036883) is 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid is CC(CC(=O)O)NCCc1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid?
The InChIKey is TUMLQFPTTRIAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-7(6-10(13)14)12-5-4-8-2-3-9(11)15-8/h2-3,7,12H,4-6H2,1H3,(H,13,14).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid?
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid has a molecular weight of 247.75 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 106036883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).