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

C13H19NO2S — CID 55246285

IUPAC3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccsc1C(=O)O)C1CCCC1
InChIInChI=1S/C13H19NO2S/c1-2-14(11-5-3-4-6-11)9-10-7-8-17-12(10)13(15)16/h7-8,11H,2-6,9H2,1H3,(H,15,16)
InChIKeyWHNCWWUZVKUPIK-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.21
Rot. Bonds5

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

3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 55246285) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID55246285
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccsc1C(=O)O)C1CCCC1
InChIInChI=1S/C13H19NO2S/c1-2-14(11-5-3-4-6-11)9-10-7-8-17-12(10)13(15)16/h7-8,11H,2-6,9H2,1H3,(H,15,16)
InChIKeyWHNCWWUZVKUPIK-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid (CID 55246285) is 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid is CCN(Cc1ccsc1C(=O)O)C1CCCC1.
What is the InChIKey of 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is WHNCWWUZVKUPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-14(11-5-3-4-6-11)9-10-7-8-17-12(10)13(15)16/h7-8,11H,2-6,9H2,1H3,(H,15,16).
What are the key properties of 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55246285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).