4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

C14H22N2O2S — CID 114133038

IUPAC4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(CCNCc1cc(C(=O)O)sc1C)C1CC1
InChIInChI=1S/C14H22N2O2S/c1-3-16(12-4-5-12)7-6-15-9-11-8-13(14(17)18)19-10(11)2/h8,12,15H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyXRHOPJXQMNFDRY-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.33
Rot. Bonds8

About 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 114133038) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID114133038
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCN(CCNCc1cc(C(=O)O)sc1C)C1CC1
InChIInChI=1S/C14H22N2O2S/c1-3-16(12-4-5-12)7-6-15-9-11-8-13(14(17)18)19-10(11)2/h8,12,15H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyXRHOPJXQMNFDRY-UHFFFAOYSA-N
XLogP2.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.33
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-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265008
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103844980
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106178040
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 114133038) is 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is CCN(CCNCc1cc(C(=O)O)sc1C)C1CC1.
What is the InChIKey of 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is XRHOPJXQMNFDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-16(12-4-5-12)7-6-15-9-11-8-13(14(17)18)19-10(11)2/h8,12,15H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).