5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

C13H21NO2S2 — CID 112661531

IUPAC5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCC(CSC)N(C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H21NO2S2/c1-5-11(8-17-4)14(3)7-10-6-12(13(15)16)18-9(10)2/h6,11H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyPIMPFSWQCCUEGQ-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.33
Rot. Bonds7

About 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 112661531) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID112661531
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCC(CSC)N(C)Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H21NO2S2/c1-5-11(8-17-4)14(3)7-10-6-12(13(15)16)18-9(10)2/h6,11H,5,7-8H2,1-4H3,(H,15,16)
InChIKeyPIMPFSWQCCUEGQ-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80720286
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
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
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
5-methyl-4-[[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 136551445
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
4-[[bis(2-ethoxyethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 82937516
4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80727332

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid (CID 112661531) is 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is CCC(CSC)N(C)Cc1cc(C(=O)O)sc1C.
What is the InChIKey of 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PIMPFSWQCCUEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-5-11(8-17-4)14(3)7-10-6-12(13(15)16)18-9(10)2/h6,11H,5,7-8H2,1-4H3,(H,15,16).
What are the key properties of 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 287.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 112661531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).