2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone

C20H19NOS — CID 2166623

IUPAC2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2cccc3cccnc23)cc1C
InChIInChI=1S/C20H19NOS/c1-13-10-15(3)17(11-14(13)2)18(22)12-23-19-8-4-6-16-7-5-9-21-20(16)19/h4-11H,12H2,1-3H3
InChIKeyUMQUITUBIYIPSM-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.14
Rot. Bonds4

About 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone

2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2166623) has the molecular formula C20H19NOS and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2166623
Molecular FormulaC20H19NOS
Molecular Weight321.44 g/mol
Exact Mass321.12
IUPAC Name2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2cccc3cccnc23)cc1C
InChIInChI=1S/C20H19NOS/c1-13-10-15(3)17(11-14(13)2)18(22)12-23-19-8-4-6-16-7-5-9-21-20(16)19/h4-11H,12H2,1-3H3
InChIKeyUMQUITUBIYIPSM-UHFFFAOYSA-N
XLogP5.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone (CID 2166623) is 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2cccc3cccnc23)cc1C.
What is the InChIKey of 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is UMQUITUBIYIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c1-13-10-15(3)17(11-14(13)2)18(22)12-23-19-8-4-6-16-7-5-9-21-20(16)19/h4-11H,12H2,1-3H3.
What are the key properties of 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 321.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-8-ylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2166623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).