(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one

C17H12ClNOS — CID 45258773

IUPAC(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one
SMILESCc1ccc2nc(Cl)c(/C=C/C(=O)c3ccsc3)cc2c1
InChIInChI=1S/C17H12ClNOS/c1-11-2-4-15-14(8-11)9-12(17(18)19-15)3-5-16(20)13-6-7-21-10-13/h2-10H,1H3/b5-3+
InChIKeyZBELHGPRKUJRPH-HWKANZROSA-N
MW313.81 g/mol
LogP5.15
Rot. Bonds3

About (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one

(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one (PubChem CID 45258773) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one
PubChem CID45258773
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one
SMILESCc1ccc2nc(Cl)c(/C=C/C(=O)c3ccsc3)cc2c1
InChIInChI=1S/C17H12ClNOS/c1-11-2-4-15-14(8-11)9-12(17(18)19-15)3-5-16(20)13-6-7-21-10-13/h2-10H,1H3/b5-3+
InChIKeyZBELHGPRKUJRPH-HWKANZROSA-N
XLogP5.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.81
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-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-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one (CID 45258773) is (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one is Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccsc3)cc2c1.
What is the InChIKey of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one?
The InChIKey is ZBELHGPRKUJRPH-HWKANZROSA-N. The full InChI is InChI=1S/C17H12ClNOS/c1-11-2-4-15-14(8-11)9-12(17(18)19-15)3-5-16(20)13-6-7-21-10-13/h2-10H,1H3/b5-3+.
What are the key properties of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one?
(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one has a molecular weight of 313.81 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 45258773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).