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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).