4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid

C13H20N2O3S — CID 114167528

IUPAC4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCNC(=O)C(C)(C)CNCc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H20N2O3S/c1-8-9(5-10(19-8)11(16)17)6-15-7-13(2,3)12(18)14-4/h5,15H,6-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyYDZAMUOKCKXOOP-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.62
Rot. Bonds6

About 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 114167528) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID114167528
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCNC(=O)C(C)(C)CNCc1cc(C(=O)O)sc1C
InChIInChI=1S/C13H20N2O3S/c1-8-9(5-10(19-8)11(16)17)6-15-7-13(2,3)12(18)14-4/h5,15H,6-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyYDZAMUOKCKXOOP-UHFFFAOYSA-N
XLogP1.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 106275781
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
3-[(2,4-dimethylphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113278332
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
5-methyl-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114180539
4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 114100940
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923

Frequently Asked Questions

What is the IUPAC name of 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 114167528) is 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid is CNC(=O)C(C)(C)CNCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is YDZAMUOKCKXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8-9(5-10(19-8)11(16)17)6-15-7-13(2,3)12(18)14-4/h5,15H,6-7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114167528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).