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

C15H16N2O2S — CID 76917933

IUPAC3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccccn1)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H16N2O2S/c1-17(10-13-4-2-3-8-16-13)11-14-12(7-9-20-14)5-6-15(18)19/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyXTGNJKAONXQZSY-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.87
Rot. Bonds6

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

3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917933) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917933
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccccn1)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H16N2O2S/c1-17(10-13-4-2-3-8-16-13)11-14-12(7-9-20-14)5-6-15(18)19/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyXTGNJKAONXQZSY-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918273
(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 76940627
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophene-2-carbohydrazide
CID 63640901
(E)-3-[4-bromo-2-[methyl(pyridin-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 43565254
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917933) is 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1ccccn1)Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XTGNJKAONXQZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-17(10-13-4-2-3-8-16-13)11-14-12(7-9-20-14)5-6-15(18)19/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 288.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).