5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

C13H21NO2S — CID 80727342

IUPAC5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCC(C)(C)N(C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H21NO2S/c1-6-13(3,4)14(5)8-10-7-11(12(15)16)17-9(10)2/h7H,6,8H2,1-5H3,(H,15,16)
InChIKeyHDOXUIVQWHQLAX-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.38
Rot. Bonds5

About 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 80727342) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID80727342
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCC(C)(C)N(C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H21NO2S/c1-6-13(3,4)14(5)8-10-7-11(12(15)16)17-9(10)2/h7H,6,8H2,1-5H3,(H,15,16)
InChIKeyHDOXUIVQWHQLAX-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 112661531
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110
4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 82937516
4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 102632714
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731381

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (CID 80727342) is 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is CCC(C)(C)N(C)Cc1cc(C(=O)O)sc1C.
What is the InChIKey of 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HDOXUIVQWHQLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-6-13(3,4)14(5)8-10-7-11(12(15)16)17-9(10)2/h7H,6,8H2,1-5H3,(H,15,16).
What are the key properties of 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).