3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C14H19NO2S — CID 76917975

IUPAC3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)C1CCCC1
InChIInChI=1S/C14H19NO2S/c1-15(11-4-2-3-5-11)10-13-7-6-12(18-13)8-9-14(16)17/h6-9,11H,2-5,10H2,1H3,(H,16,17)
InChIKeyKFPASGXEJNYDRR-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.22
Rot. Bonds5

About 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917975) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917975
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)C1CCCC1
InChIInChI=1S/C14H19NO2S/c1-15(11-4-2-3-5-11)10-13-7-6-12(18-13)8-9-14(16)17/h6-9,11H,2-5,10H2,1H3,(H,16,17)
InChIKeyKFPASGXEJNYDRR-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917975) is 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)s1)C1CCCC1.
What is the InChIKey of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KFPASGXEJNYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15(11-4-2-3-5-11)10-13-7-6-12(18-13)8-9-14(16)17/h6-9,11H,2-5,10H2,1H3,(H,16,17).
What are the key properties of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).