5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid

C13H19NO2S — CID 63377803

IUPAC5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(C(=O)O)s1)C1CCCCC1
InChIInChI=1S/C13H19NO2S/c1-14(10-5-3-2-4-6-10)9-11-7-8-12(17-11)13(15)16/h7-8,10H,2-6,9H2,1H3,(H,15,16)
InChIKeyWEMCSPRUQGUWOD-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.21
Rot. Bonds4

About 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid

5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 63377803) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID63377803
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(C(=O)O)s1)C1CCCCC1
InChIInChI=1S/C13H19NO2S/c1-14(10-5-3-2-4-6-10)9-11-7-8-12(17-11)13(15)16/h7-8,10H,2-6,9H2,1H3,(H,15,16)
InChIKeyWEMCSPRUQGUWOD-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid (CID 63377803) is 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccc(C(=O)O)s1)C1CCCCC1.
What is the InChIKey of 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is WEMCSPRUQGUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14(10-5-3-2-4-6-10)9-11-7-8-12(17-11)13(15)16/h7-8,10H,2-6,9H2,1H3,(H,15,16).
What are the key properties of 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).