S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate

C25H20ClNOS — CID 19648178

IUPACS-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate
SMILESCc1ccc(SC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C25H20ClNOS/c1-15-4-10-20(11-5-15)29-25(28)22-14-23(18-6-8-19(26)9-7-18)27-24-17(3)12-16(2)13-21(22)24/h4-14H,1-3H3
InChIKeyDPJANDRLOSYXKD-UHFFFAOYSA-N
MW417.96 g/mol
LogP7.41
Rot. Bonds3

About S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate

S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate (PubChem CID 19648178) has the molecular formula C25H20ClNOS and a molecular weight of 417.96 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate
PubChem CID19648178
Molecular FormulaC25H20ClNOS
Molecular Weight417.96 g/mol
Exact Mass417.10
IUPAC NameS-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate
SMILESCc1ccc(SC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C25H20ClNOS/c1-15-4-10-20(11-5-15)29-25(28)22-14-23(18-6-8-19(26)9-7-18)27-24-17(3)12-16(2)13-21(22)24/h4-14H,1-3H3
InChIKeyDPJANDRLOSYXKD-UHFFFAOYSA-N
XLogP7.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648166
N-(3-chloro-2-methylphenyl)-2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxamide
CID 5026122
N-benzyl-2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647542
6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5258869
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
propan-2-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648262
N-(3,5-dimethylphenyl)-6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 17260240
2-(4-chlorophenyl)-6,8-dimethyl-N-(4-phenoxyphenyl)quinoline-4-carboxamide
CID 9497835
N-[2-chloro-5-(trifluoromethyl)phenyl]-6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 19647664
N-(2,5-dichlorophenyl)-6,8-dimethyl-2-phenylquinoline-4-carboxamide
CID 19647463
6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 7048477
2-methylpropyl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648264

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate (CID 19648178) is S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate is Cc1ccc(SC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cc(C)cc23)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate?
The InChIKey is DPJANDRLOSYXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNOS/c1-15-4-10-20(11-5-15)29-25(28)22-14-23(18-6-8-19(26)9-7-18)27-24-17(3)12-16(2)13-21(22)24/h4-14H,1-3H3.
What are the key properties of S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate?
S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate has a molecular weight of 417.96 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate is sourced from PubChem (CID 19648178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).