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

C13H21NO2S — CID 103244188

IUPAC5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(NCc1cc(C(=O)O)sc1C)C(C)C
InChIInChI=1S/C13H21NO2S/c1-5-11(8(2)3)14-7-10-6-12(13(15)16)17-9(10)4/h6,8,11,14H,5,7H2,1-4H3,(H,15,16)
InChIKeyXBNPVAABCBDVIM-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.28
Rot. Bonds6

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

5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103244188) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103244188
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(NCc1cc(C(=O)O)sc1C)C(C)C
InChIInChI=1S/C13H21NO2S/c1-5-11(8(2)3)14-7-10-6-12(13(15)16)17-9(10)4/h6,8,11,14H,5,7H2,1-4H3,(H,15,16)
InChIKeyXBNPVAABCBDVIM-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919
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-[(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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid (CID 103244188) is 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid is CCC(NCc1cc(C(=O)O)sc1C)C(C)C.
What is the InChIKey of 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is XBNPVAABCBDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-11(8(2)3)14-7-10-6-12(13(15)16)17-9(10)4/h6,8,11,14H,5,7H2,1-4H3,(H,15,16).
What are the key properties of 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103244188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).