5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid

C13H21NO2S — CID 103244595

IUPAC5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
SMILESCc1cc(C(C)NCCCCC(=O)O)c(C)s1
InChIInChI=1S/C13H21NO2S/c1-9-8-12(11(3)17-9)10(2)14-7-5-4-6-13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyQXURZHDYVIYZKI-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.27
Rot. Bonds7

About 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid

5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid (PubChem CID 103244595) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
PubChem CID103244595
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
SMILESCc1cc(C(C)NCCCCC(=O)O)c(C)s1
InChIInChI=1S/C13H21NO2S/c1-9-8-12(11(3)17-9)10(2)14-7-5-4-6-13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyQXURZHDYVIYZKI-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid
CID 43697794
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
CID 103263524
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455
5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
CID 103246101
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 112700220
1-(2,5-dimethylthiophen-3-yl)-N-(2-methoxyethyl)ethanamine
CID 43200659
5-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pentanamide
CID 107908544
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716050
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 43201220

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid?
The IUPAC name of 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid (CID 103244595) is 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid.
What is the SMILES notation for 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid?
The canonical SMILES for 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid is Cc1cc(C(C)NCCCCC(=O)O)c(C)s1.
What is the InChIKey of 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid?
The InChIKey is QXURZHDYVIYZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-8-12(11(3)17-9)10(2)14-7-5-4-6-13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid?
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid has a molecular weight of 255.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid is sourced from PubChem (CID 103244595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).