3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid

C12H19NO3S — CID 103259005

IUPAC3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCC(CCO)CNCc1ccsc1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-9(3-5-14)7-13-8-10-4-6-17-11(10)12(15)16/h4,6,9,13-14H,2-3,5,7-8H2,1H3,(H,15,16)
InChIKeyTVWHPZDIDZLJPF-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.94
Rot. Bonds8

About 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid

3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103259005) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103259005
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCC(CCO)CNCc1ccsc1C(=O)O
InChIInChI=1S/C12H19NO3S/c1-2-9(3-5-14)7-13-8-10-4-6-17-11(10)12(15)16/h4,6,9,13-14H,2-3,5,7-8H2,1H3,(H,15,16)
InChIKeyTVWHPZDIDZLJPF-UHFFFAOYSA-N
XLogP1.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183
4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274567
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid
CID 106305535

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid (CID 103259005) is 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid is CCC(CCO)CNCc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is TVWHPZDIDZLJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-9(3-5-14)7-13-8-10-4-6-17-11(10)12(15)16/h4,6,9,13-14H,2-3,5,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103259005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).