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

C13H21NO2S — CID 103264443

IUPAC5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCCC(C)(C)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H21NO2S/c1-5-6-13(3,4)14-8-10-7-11(12(15)16)17-9(10)2/h7,14H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyDEOUIVAFBKHBNA-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.42
Rot. Bonds6

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

5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103264443) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103264443
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCCC(C)(C)NCc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H21NO2S/c1-5-6-13(3,4)14-8-10-7-11(12(15)16)17-9(10)2/h7,14H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyDEOUIVAFBKHBNA-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
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-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114167528
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[(4-ethoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103231765
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103264443) is 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid is CCCC(C)(C)NCc1cc(C(=O)O)sc1C.
What is the InChIKey of 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is DEOUIVAFBKHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-6-13(3,4)14-8-10-7-11(12(15)16)17-9(10)2/h7,14H,5-6,8H2,1-4H3,(H,15,16).
What are the key properties of 5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.42, 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-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103264443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).