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

C16H23NO2S — CID 76917875

IUPAC3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1sccc1C=CC(=O)O)C1CCCCCC1
InChIInChI=1S/C16H23NO2S/c1-17(14-6-4-2-3-5-7-14)12-15-13(10-11-20-15)8-9-16(18)19/h8-11,14H,2-7,12H2,1H3,(H,18,19)
InChIKeyXFEMWIDIWKUMTG-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.00
Rot. Bonds5

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

3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917875) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917875
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1sccc1C=CC(=O)O)C1CCCCCC1
InChIInChI=1S/C16H23NO2S/c1-17(14-6-4-2-3-5-7-14)12-15-13(10-11-20-15)8-9-16(18)19/h8-11,14H,2-7,12H2,1H3,(H,18,19)
InChIKeyXFEMWIDIWKUMTG-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
3-[2-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917921
3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76951619
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107183108
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917875) is 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1sccc1C=CC(=O)O)C1CCCCCC1.
What is the InChIKey of 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XFEMWIDIWKUMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-17(14-6-4-2-3-5-7-14)12-15-13(10-11-20-15)8-9-16(18)19/h8-11,14H,2-7,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).