4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid

C15H23NO2S — CID 103249963

IUPAC4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC(C)C1CCCCC1
InChIInChI=1S/C15H23NO2S/c1-10(12-6-4-3-5-7-12)16-9-13-8-14(15(17)18)19-11(13)2/h8,10,12,16H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyXIYLXMXKMBETNO-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.81
Rot. Bonds5

About 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103249963) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103249963
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC(C)C1CCCCC1
InChIInChI=1S/C15H23NO2S/c1-10(12-6-4-3-5-7-12)16-9-13-8-14(15(17)18)19-11(13)2/h8,10,12,16H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyXIYLXMXKMBETNO-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate
CID 86789626
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623
5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
5-[(1-cyclohexylethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103249941

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103249963) is 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC(C)C1CCCCC1.
What is the InChIKey of 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is XIYLXMXKMBETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10(12-6-4-3-5-7-12)16-9-13-8-14(15(17)18)19-11(13)2/h8,10,12,16H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 281.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103249963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).