4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid

C12H19NO4S — CID 114100940

IUPAC4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOCC(CNCc1cc(C(=O)O)sc1C)OC
InChIInChI=1S/C12H19NO4S/c1-8-9(4-11(18-8)12(14)15)5-13-6-10(17-3)7-16-2/h4,10,13H,5-7H2,1-3H3,(H,14,15)
InChIKeyMFOJLIVOXWGQME-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.51
Rot. Bonds8

About 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 114100940) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID114100940
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOCC(CNCc1cc(C(=O)O)sc1C)OC
InChIInChI=1S/C12H19NO4S/c1-8-9(4-11(18-8)12(14)15)5-13-6-10(17-3)7-16-2/h4,10,13H,5-7H2,1-3H3,(H,14,15)
InChIKeyMFOJLIVOXWGQME-UHFFFAOYSA-N
XLogP1.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114167528
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid (CID 114100940) is 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid is COCC(CNCc1cc(C(=O)O)sc1C)OC.
What is the InChIKey of 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is MFOJLIVOXWGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8-9(4-11(18-8)12(14)15)5-13-6-10(17-3)7-16-2/h4,10,13H,5-7H2,1-3H3,(H,14,15).
What are the key properties of 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114100940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).