[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite

C17H14Cl3NO2S — CID 143333880

IUPAC[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite
SMILESO=C1Nc2ccc(SCl)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3NO2S/c18-12-1-4-16(14(19)9-12)23-6-5-10-7-11-8-13(24-20)2-3-15(11)21-17(10)22/h1-4,8-10H,5-7H2,(H,21,22)
InChIKeyZPXRHLABPCTEAX-UHFFFAOYSA-N
MW402.73 g/mol
LogP5.82
Rot. Bonds5

About [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite

[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite (PubChem CID 143333880) has the molecular formula C17H14Cl3NO2S and a molecular weight of 402.73 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite.

Molecular Properties

Compound Name[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite
PubChem CID143333880
Molecular FormulaC17H14Cl3NO2S
Molecular Weight402.73 g/mol
Exact Mass400.98
IUPAC Name[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite
SMILESO=C1Nc2ccc(SCl)cc2CC1CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl3NO2S/c18-12-1-4-16(14(19)9-12)23-6-5-10-7-11-8-13(24-20)2-3-15(11)21-17(10)22/h1-4,8-10H,5-7H2,(H,21,22)
InChIKeyZPXRHLABPCTEAX-UHFFFAOYSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite 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 [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite?
The IUPAC name of [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite (CID 143333880) is [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite.
What is the SMILES notation for [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite?
The canonical SMILES for [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite is O=C1Nc2ccc(SCl)cc2CC1CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite?
The InChIKey is ZPXRHLABPCTEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO2S/c18-12-1-4-16(14(19)9-12)23-6-5-10-7-11-8-13(24-20)2-3-15(11)21-17(10)22/h1-4,8-10H,5-7H2,(H,21,22).
What are the key properties of [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite?
[3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite has a molecular weight of 402.73 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenoxy)ethyl]-2-oxo-3,4-dihydro-1H-quinolin-6-yl] thiohypochlorite is sourced from PubChem (CID 143333880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).