4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid

C12H19NO2S — CID 60782598

IUPAC4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
SMILESCc1cc(C(C)NCCCC(=O)O)c(C)s1
InChIInChI=1S/C12H19NO2S/c1-8-7-11(10(3)16-8)9(2)13-6-4-5-12(14)15/h7,9,13H,4-6H2,1-3H3,(H,14,15)
InChIKeySVCITIHVIQUYHV-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.88
Rot. Bonds6

About 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid

4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid (PubChem CID 60782598) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
PubChem CID60782598
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
SMILESCc1cc(C(C)NCCCC(=O)O)c(C)s1
InChIInChI=1S/C12H19NO2S/c1-8-7-11(10(3)16-8)9(2)13-6-4-5-12(14)15/h7,9,13H,4-6H2,1-3H3,(H,14,15)
InChIKeySVCITIHVIQUYHV-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.88
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

5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
CID 103244595
4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid
CID 43697794
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455
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
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
CID 103263524
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 55097419
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
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid (CID 60782598) is 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid is Cc1cc(C(C)NCCCC(=O)O)c(C)s1.
What is the InChIKey of 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid?
The InChIKey is SVCITIHVIQUYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8-7-11(10(3)16-8)9(2)13-6-4-5-12(14)15/h7,9,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid?
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 60782598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).