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

C11H17NO4S2 — CID 80728415

IUPAC5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)CCS(C)(=O)=O
InChIInChI=1S/C11H17NO4S2/c1-8-9(6-10(17-8)11(13)14)7-12(2)4-5-18(3,15)16/h6H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyYKIMTKUZURNDCW-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.23
Rot. Bonds6

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

5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 80728415) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID80728415
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)CCS(C)(=O)=O
InChIInChI=1S/C11H17NO4S2/c1-8-9(6-10(17-8)11(13)14)7-12(2)4-5-18(3,15)16/h6H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyYKIMTKUZURNDCW-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
5-methyl-4-[(N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 80731006
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
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
5-methyl-4-[[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 138003654
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 102632714
5-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 112661531
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731381
4-(benzenesulfonylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730204
4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728060

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid (CID 80728415) is 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)CCS(C)(=O)=O.
What is the InChIKey of 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is YKIMTKUZURNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-8-9(6-10(17-8)11(13)14)7-12(2)4-5-18(3,15)16/h6H,4-5,7H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80728415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).