(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one

C13H11NOS — CID 5336533

IUPAC(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIInChI=1S/C13H11NOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H,14H2/b8-5+
InChIKeyUHRYZMBTHSVABG-VMPITWQZSA-N
MW229.30 g/mol
LogP3.23
Rot. Bonds3

About (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one

(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 5336533) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID5336533
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIInChI=1S/C13H11NOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H,14H2/b8-5+
InChIKeyUHRYZMBTHSVABG-VMPITWQZSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one (CID 5336533) is (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one is Nc1ccc(/C=C/C(=O)c2cccs2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UHRYZMBTHSVABG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H11NOS/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H,14H2/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 229.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5336533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).