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

C14H18N2O2S — CID 76918853

IUPAC3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(Cc1cc(C=CC(=O)O)cs1)CC(C)C#N
InChIInChI=1S/C14H18N2O2S/c1-3-16(8-11(2)7-15)9-13-6-12(10-19-13)4-5-14(17)18/h4-6,10-11H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyPOAOKGQNMRJXLZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.83
Rot. Bonds7

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

3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918853) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918853
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(Cc1cc(C=CC(=O)O)cs1)CC(C)C#N
InChIInChI=1S/C14H18N2O2S/c1-3-16(8-11(2)7-15)9-13-6-12(10-19-13)4-5-14(17)18/h4-6,10-11H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyPOAOKGQNMRJXLZ-UHFFFAOYSA-N
XLogP2.83
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[2-cyanopropyl(ethyl)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-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
4-[[2-cyanopropyl(ethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274674
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918879
(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388417
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
5-[[2-cyanopropyl(ethyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54988280
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918880

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918853) is 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCN(Cc1cc(C=CC(=O)O)cs1)CC(C)C#N.
What is the InChIKey of 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is POAOKGQNMRJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-16(8-11(2)7-15)9-13-6-12(10-19-13)4-5-14(17)18/h4-6,10-11H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 278.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).