3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one

C15H15NOS — CID 2958094

IUPAC3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(CNC=CC(=O)c2cccs2)cc1
InChIInChI=1S/C15H15NOS/c1-12-4-6-13(7-5-12)11-16-9-8-14(17)15-3-2-10-18-15/h2-10,16H,11H2,1H3
InChIKeySZZATUSPXHHXDQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.54
Rot. Bonds5

About 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one

3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2958094) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2958094
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
SMILESCc1ccc(CNC=CC(=O)c2cccs2)cc1
InChIInChI=1S/C15H15NOS/c1-12-4-6-13(7-5-12)11-16-9-8-14(17)15-3-2-10-18-15/h2-10,16H,11H2,1H3
InChIKeySZZATUSPXHHXDQ-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methylphenyl)methylamino]-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

Related Compounds

(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
3-(prop-2-enylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 68571848
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
(Z)-3-[hydroxy-[(4-phenylphenyl)methyl]amino]-1-thiophen-2-ylprop-2-en-1-one
CID 10065543
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one (CID 2958094) is 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one is Cc1ccc(CNC=CC(=O)c2cccs2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is SZZATUSPXHHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-12-4-6-13(7-5-12)11-16-9-8-14(17)15-3-2-10-18-15/h2-10,16H,11H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one?
3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 257.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2958094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).