S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate

C18H15Cl3N2O2S — CID 24878614

IUPACS-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESO=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccccc1Cl
InChIInChI=1S/C18H15Cl3N2O2S/c19-12-8-11-4-3-7-23(17(11)14(21)9-12)18(25)26-10-16(24)22-15-6-2-1-5-13(15)20/h1-2,5-6,8-9H,3-4,7,10H2,(H,22,24)
InChIKeyNTUKAXBBRWLMRL-UHFFFAOYSA-N
MW429.76 g/mol
LogP5.89
Rot. Bonds3

About S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24878614) has the molecular formula C18H15Cl3N2O2S and a molecular weight of 429.76 g/mol. Its IUPAC name is S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24878614
Molecular FormulaC18H15Cl3N2O2S
Molecular Weight429.76 g/mol
Exact Mass427.99
IUPAC NameS-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESO=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccccc1Cl
InChIInChI=1S/C18H15Cl3N2O2S/c19-12-8-11-4-3-7-23(17(11)14(21)9-12)18(25)26-10-16(24)22-15-6-2-1-5-13(15)20/h1-2,5-6,8-9H,3-4,7,10H2,(H,22,24)
InChIKeyNTUKAXBBRWLMRL-UHFFFAOYSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate 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 S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24878614) is S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate is O=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccccc1Cl.
What is the InChIKey of S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is NTUKAXBBRWLMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2S/c19-12-8-11-4-3-7-23(17(11)14(21)9-12)18(25)26-10-16(24)22-15-6-2-1-5-13(15)20/h1-2,5-6,8-9H,3-4,7,10H2,(H,22,24).
What are the key properties of S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 429.76 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-chloroanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24878614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).