5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

C12H19NO2S2 — CID 103268666

IUPAC5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCSCCC(C)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C12H19NO2S2/c1-3-16-7-6-9(2)13-8-10-4-5-11(17-10)12(14)15/h4-5,9,13H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyGAEDYGMPFXQGRZ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.07
Rot. Bonds8

About 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid

5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103268666) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103268666
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCSCCC(C)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C12H19NO2S2/c1-3-16-7-6-9(2)13-8-10-4-5-11(17-10)12(14)15/h4-5,9,13H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyGAEDYGMPFXQGRZ-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103265848
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103247320
5-[[5-(diethylamino)pentan-2-ylamino]methyl]thiophene-2-carboxylic acid
CID 103233758
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
2-[5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 113498991
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
5-[4-ethylsulfanylbutan-2-yl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 119187186
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
CID 115660454
5-[(1-imidazol-1-ylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103246721

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid (CID 103268666) is 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is CCSCCC(C)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is GAEDYGMPFXQGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-16-7-6-9(2)13-8-10-4-5-11(17-10)12(14)15/h4-5,9,13H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid?
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 273.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103268666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).