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

C10H13NO2S — CID 54106316

IUPAC3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C10H13NO2S/c1-11(2)7-9-4-3-8(14-9)5-6-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyNDZVJJKMSLWSRI-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.91
Rot. Bonds4

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

3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 54106316) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID54106316
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C10H13NO2S/c1-11(2)7-9-4-3-8(14-9)5-6-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyNDZVJJKMSLWSRI-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.91
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-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918519
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
(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-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917880
3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76979835
3-[5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922
3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917936
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid (CID 54106316) is 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid is CN(C)Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NDZVJJKMSLWSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-11(2)7-9-4-3-8(14-9)5-6-10(12)13/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54106316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).