5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

C12H19NO2S — CID 103230444

IUPAC5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC(C)C(C)C
InChIInChI=1S/C12H19NO2S/c1-7(2)8(3)13-6-10-5-11(12(14)15)16-9(10)4/h5,7-8,13H,6H2,1-4H3,(H,14,15)
InChIKeyXEELQGHILTWJOI-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.89
Rot. Bonds5

About 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103230444) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103230444
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC(C)C(C)C
InChIInChI=1S/C12H19NO2S/c1-7(2)8(3)13-6-10-5-11(12(14)15)16-9(10)4/h5,7-8,13H,6H2,1-4H3,(H,14,15)
InChIKeyXEELQGHILTWJOI-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
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-[(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-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103230444) is 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC(C)C(C)C.
What is the InChIKey of 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is XEELQGHILTWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-7(2)8(3)13-6-10-5-11(12(14)15)16-9(10)4/h5,7-8,13H,6H2,1-4H3,(H,14,15).
What are the key properties of 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103230444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).