4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid

C11H17NO3S — CID 103238034

IUPAC4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(CO)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C11H17NO3S/c1-3-9(6-13)12-5-8-4-10(11(14)15)16-7(8)2/h4,9,12-13H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyHYHHYUFZXVQXPH-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.62
Rot. Bonds6

About 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103238034) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103238034
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(CO)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C11H17NO3S/c1-3-9(6-13)12-5-8-4-10(11(14)15)16-7(8)2/h4,9,12-13H,3,5-6H2,1-2H3,(H,14,15)
InChIKeyHYHHYUFZXVQXPH-UHFFFAOYSA-N
XLogP1.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103264952
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110
5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242358

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103238034) is 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid is CCC(CO)NCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is HYHHYUFZXVQXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-3-9(6-13)12-5-8-4-10(11(14)15)16-7(8)2/h4,9,12-13H,3,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103238034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).