3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid

C13H21NO2S — CID 103250747

IUPAC3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(CC)C(C)NCc1ccsc1C(=O)O
InChIInChI=1S/C13H21NO2S/c1-4-10(5-2)9(3)14-8-11-6-7-17-12(11)13(15)16/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyZGYZEPBGKRZAFD-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.36
Rot. Bonds7

About 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid

3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103250747) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103250747
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCC(CC)C(C)NCc1ccsc1C(=O)O
InChIInChI=1S/C13H21NO2S/c1-4-10(5-2)9(3)14-8-11-6-7-17-12(11)13(15)16/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyZGYZEPBGKRZAFD-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103254041
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103250747) is 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid is CCC(CC)C(C)NCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZGYZEPBGKRZAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-10(5-2)9(3)14-8-11-6-7-17-12(11)13(15)16/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid?
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103250747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).