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

C15H20N2O2S — CID 76918041

IUPAC3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)CN(CCC#N)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H20N2O2S/c1-12(2)10-17(8-3-7-16)11-14-13(6-9-20-14)4-5-15(18)19/h4-6,9,12H,3,8,10-11H2,1-2H3,(H,18,19)
InChIKeyXGQCJCUUCAGJFY-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.22
Rot. Bonds8

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

3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918041) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918041
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)CN(CCC#N)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C15H20N2O2S/c1-12(2)10-17(8-3-7-16)11-14-13(6-9-20-14)4-5-15(18)19/h4-6,9,12H,3,8,10-11H2,1-2H3,(H,18,19)
InChIKeyXGQCJCUUCAGJFY-UHFFFAOYSA-N
XLogP3.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-cyanoethyl(2-methylpropyl)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-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917849
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
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-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918041) is 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CC(C)CN(CCC#N)Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XGQCJCUUCAGJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-12(2)10-17(8-3-7-16)11-14-13(6-9-20-14)4-5-15(18)19/h4-6,9,12H,3,8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 292.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).