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

C12H15NO2S — CID 76917795

IUPAC3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)C1CC1
InChIInChI=1S/C12H15NO2S/c1-13(9-2-3-9)8-11-5-4-10(16-11)6-7-12(14)15/h4-7,9H,2-3,8H2,1H3,(H,14,15)
InChIKeyATOKXZVYOBMSEU-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.44
Rot. Bonds5

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

3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917795) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917795
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)C1CC1
InChIInChI=1S/C12H15NO2S/c1-13(9-2-3-9)8-11-5-4-10(16-11)6-7-12(14)15/h4-7,9H,2-3,8H2,1H3,(H,14,15)
InChIKeyATOKXZVYOBMSEU-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.44
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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Related Compounds

3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917880
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917878
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918199
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76974865

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917795) is 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)s1)C1CC1.
What is the InChIKey of 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ATOKXZVYOBMSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-13(9-2-3-9)8-11-5-4-10(16-11)6-7-12(14)15/h4-7,9H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).