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

C14H21NO2S — CID 76918519

IUPAC3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCC(C)N(C)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H21NO2S/c1-4-5-11(2)15(3)10-13-7-6-12(18-13)8-9-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyRUIJMKJGNDNEPG-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.47
Rot. Bonds7

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

3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918519) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76918519
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCC(C)N(C)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C14H21NO2S/c1-4-5-11(2)15(3)10-13-7-6-12(18-13)8-9-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyRUIJMKJGNDNEPG-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-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-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
3-[5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917936
3-[5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917922
(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375301
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917880
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76918519) is 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CCCC(C)N(C)Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is RUIJMKJGNDNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-5-11(2)15(3)10-13-7-6-12(18-13)8-9-14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(pentan-2-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).