(E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one

C13H14N2OS — CID 23390497

IUPAC(E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1cnc(C)[nH]1)Cc1cccs1
InChIInChI=1S/C13H14N2OS/c1-9(16)11(7-13-4-3-5-17-13)6-12-8-14-10(2)15-12/h3-6,8H,7H2,1-2H3,(H,14,15)/b11-6+
InChIKeyQZJFPFYQKWKIPS-IZZDOVSWSA-N
MW246.34 g/mol
LogP2.99
Rot. Bonds4

About (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one

(E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one (PubChem CID 23390497) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one
PubChem CID23390497
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1cnc(C)[nH]1)Cc1cccs1
InChIInChI=1S/C13H14N2OS/c1-9(16)11(7-13-4-3-5-17-13)6-12-8-14-10(2)15-12/h3-6,8H,7H2,1-2H3,(H,14,15)/b11-6+
InChIKeyQZJFPFYQKWKIPS-IZZDOVSWSA-N
XLogP2.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-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)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one (CID 23390497) is (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one is CC(=O)/C(=C/c1cnc(C)[nH]1)Cc1cccs1.
What is the InChIKey of (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one?
The InChIKey is QZJFPFYQKWKIPS-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9(16)11(7-13-4-3-5-17-13)6-12-8-14-10(2)15-12/h3-6,8H,7H2,1-2H3,(H,14,15)/b11-6+.
What are the key properties of (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one?
(E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one has a molecular weight of 246.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-1H-imidazol-5-yl)-3-(thiophen-2-ylmethyl)but-3-en-2-one is sourced from PubChem (CID 23390497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).