4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C14H23NO3S — CID 106287923

IUPAC4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(CC)C(O)CNCc1cc(C(=O)O)sc1C
InChIInChI=1S/C14H23NO3S/c1-4-10(5-2)12(16)8-15-7-11-6-13(14(17)18)19-9(11)3/h6,10,12,15-16H,4-5,7-8H2,1-3H3,(H,17,18)
InChIKeyLGKYJAXMICJRDY-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.64
Rot. Bonds8

About 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 106287923) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID106287923
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(CC)C(O)CNCc1cc(C(=O)O)sc1C
InChIInChI=1S/C14H23NO3S/c1-4-10(5-2)12(16)8-15-7-11-6-13(14(17)18)19-9(11)3/h6,10,12,15-16H,4-5,7-8H2,1-3H3,(H,17,18)
InChIKeyLGKYJAXMICJRDY-UHFFFAOYSA-N
XLogP2.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747
4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 114100940
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114283919
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103264952
5-methyl-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114180539

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 106287923) is 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is CCC(CC)C(O)CNCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is LGKYJAXMICJRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-10(5-2)12(16)8-15-7-11-6-13(14(17)18)19-9(11)3/h6,10,12,15-16H,4-5,7-8H2,1-3H3,(H,17,18).
What are the key properties of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 106287923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).