4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid

C11H15NO2S — CID 103264952

IUPAC4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESC=CC(C)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C11H15NO2S/c1-4-7(2)12-6-9-5-10(11(13)14)15-8(9)3/h4-5,7,12H,1,6H2,2-3H3,(H,13,14)
InChIKeyACDUAPGYVABPEG-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.42
Rot. Bonds5

About 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103264952) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103264952
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESC=CC(C)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C11H15NO2S/c1-4-7(2)12-6-9-5-10(11(13)14)15-8(9)3/h4-5,7,12H,1,6H2,2-3H3,(H,13,14)
InChIKeyACDUAPGYVABPEG-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242358
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919

Frequently Asked Questions

What is the IUPAC name of 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103264952) is 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid is C=CC(C)NCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is ACDUAPGYVABPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-4-7(2)12-6-9-5-10(11(13)14)15-8(9)3/h4-5,7,12H,1,6H2,2-3H3,(H,13,14).
What are the key properties of 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103264952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).