3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C14H21NO3S — CID 76917676

IUPAC3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(CCO)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C14H21NO3S/c1-2-3-7-15(8-9-16)11-13-12(6-10-19-13)4-5-14(17)18/h4-6,10,16H,2-3,7-9,11H2,1H3,(H,17,18)
InChIKeyAUQVHNYLRHXVTR-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.44
Rot. Bonds9

About 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917676) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917676
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(CCO)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C14H21NO3S/c1-2-3-7-15(8-9-16)11-13-12(6-10-19-13)4-5-14(17)18/h4-6,10,16H,2-3,7-9,11H2,1H3,(H,17,18)
InChIKeyAUQVHNYLRHXVTR-UHFFFAOYSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[[butyl(2-hydroxyethyl)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-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917849
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007768
3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918041
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
CID 173031505
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017853
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
3-[2-hydroxyethyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115882869

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917676) is 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCCCN(CCO)Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AUQVHNYLRHXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-3-7-15(8-9-16)11-13-12(6-10-19-13)4-5-14(17)18/h4-6,10,16H,2-3,7-9,11H2,1H3,(H,17,18).
What are the key properties of 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).