3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid

C16H14N2O2S — CID 76979835

IUPAC3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O2S/c1-18(13-4-2-12(10-17)3-5-13)11-15-7-6-14(21-15)8-9-16(19)20/h2-9H,11H2,1H3,(H,19,20)
InChIKeyGKUPMEMZROPBLM-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.35
Rot. Bonds5

About 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76979835) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76979835
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O2S/c1-18(13-4-2-12(10-17)3-5-13)11-15-7-6-14(21-15)8-9-16(19)20/h2-9H,11H2,1H3,(H,19,20)
InChIKeyGKUPMEMZROPBLM-UHFFFAOYSA-N
XLogP3.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.35
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-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
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-cyanothiophen-2-yl)prop-2-enoic acid
CID 67935433
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-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922
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-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76979835) is 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)s1)c1ccc(C#N)cc1.
What is the InChIKey of 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GKUPMEMZROPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-18(13-4-2-12(10-17)3-5-13)11-15-7-6-14(21-15)8-9-16(19)20/h2-9H,11H2,1H3,(H,19,20).
What are the key properties of 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76979835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).