(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid

C11H15NO2S — CID 103238692

IUPAC(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
SMILESC/C(=C\C(=O)O)CNC(C)c1cccs1
InChIInChI=1S/C11H15NO2S/c1-8(6-11(13)14)7-12-9(2)10-4-3-5-15-10/h3-6,9,12H,7H2,1-2H3,(H,13,14)/b8-6+
InChIKeyRMTRTGDNRCGWRS-SOFGYWHQSA-N
MW225.31 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid

(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid (PubChem CID 103238692) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
PubChem CID103238692
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
SMILESC/C(=C\C(=O)O)CNC(C)c1cccs1
InChIInChI=1S/C11H15NO2S/c1-8(6-11(13)14)7-12-9(2)10-4-3-5-15-10/h3-6,9,12H,7H2,1-2H3,(H,13,14)/b8-6+
InChIKeyRMTRTGDNRCGWRS-SOFGYWHQSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-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

2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
CID 103257806
2-amino-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 64583236
N-methyl-N-propan-2-yl-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81408875
(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid
CID 103237384
N-(2-methylpropyl)-2-(1-thiophen-2-ylethylamino)acetamide
CID 43398125
2-bromo-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408877
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
1-(4-methylpiperazin-1-yl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethanone
CID 81407978
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
(2R)-2-[[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]propanoic acid
CID 83193853
(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid
CID 103257800

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid (CID 103238692) is (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid is C/C(=C\C(=O)O)CNC(C)c1cccs1.
What is the InChIKey of (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid?
The InChIKey is RMTRTGDNRCGWRS-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(6-11(13)14)7-12-9(2)10-4-3-5-15-10/h3-6,9,12H,7H2,1-2H3,(H,13,14)/b8-6+.
What are the key properties of (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid?
(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid is sourced from PubChem (CID 103238692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).