S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

C25H24N2O2S — CID 24878608

IUPACS-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H24N2O2S/c1-18-13-14-23-20(16-18)10-7-15-27(23)25(29)30-17-24(28)26-22-12-6-5-11-21(22)19-8-3-2-4-9-19/h2-6,8-9,11-14,16H,7,10,15,17H2,1H3,(H,26,28)
InChIKeySAXCXTMPMZJWJF-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.91
Rot. Bonds4

About S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24878608) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24878608
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameS-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESCc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C25H24N2O2S/c1-18-13-14-23-20(16-18)10-7-15-27(23)25(29)30-17-24(28)26-22-12-6-5-11-21(22)19-8-3-2-4-9-19/h2-6,8-9,11-14,16H,7,10,15,17H2,1H3,(H,26,28)
InChIKeySAXCXTMPMZJWJF-UHFFFAOYSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-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

Related Compounds

S-[2-(4-acetamidoanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877246
S-[2-oxo-2-(quinolin-8-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24876884
S-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878278
S-[2-oxo-2-(pyridin-3-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;2,2,2-trifluoroacetic acid
CID 24878389
S-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877472
S-[2-oxo-2-(pyridin-4-ylamino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate;1,1,1-trifluoropropan-2-one
CID 24878499
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
2-anilino-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;hydrochloride
CID 119685862
N-(2-cyanophenyl)-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8593510
(2S)-2-[(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]propanoic acid
CID 78967798
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-phenylbutan-1-one
CID 112762073
2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762105

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24878608) is S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is SAXCXTMPMZJWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-18-13-14-23-20(16-18)10-7-15-27(23)25(29)30-17-24(28)26-22-12-6-5-11-21(22)19-8-3-2-4-9-19/h2-6,8-9,11-14,16H,7,10,15,17H2,1H3,(H,26,28).
What are the key properties of S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 416.55 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(2-phenylanilino)ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24878608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).