2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone

C19H17NO2S — CID 855479

IUPAC2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone
SMILESCOc1ccc2nc(C)cc(SCC(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H17NO2S/c1-13-10-19(16-11-15(22-2)8-9-17(16)20-13)23-12-18(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyLYHQALUOBFIRPL-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.53
Rot. Bonds5

About 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone

2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone (PubChem CID 855479) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone
PubChem CID855479
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone
SMILESCOc1ccc2nc(C)cc(SCC(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H17NO2S/c1-13-10-19(16-11-15(22-2)8-9-17(16)20-13)23-12-18(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyLYHQALUOBFIRPL-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,7-Dimethoxyacridin-9-ylthio)propan-1-amine
CID 53390843
3-[(6-Methoxy-4-methyl-2-quinolinyl)thio]propanoic acid
CID 939671
Ethyl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanoate
CID 3168484
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218255
2-(3-Methoxyphenyl)-2-oxoethyl 2-(2-thienyl)-4-quinolinecarboxylate
CID 1218256
2-(3-Hexanoylphenoxymethyl)quinoline
CID 13560729
6-Methoxy-4-methyl-2-methylsulfanylquinoline
CID 942030
3-(6-Methoxy-2-methyl-3-propyl-quinolin-4-ylsulfanyl)-propionic acid
CID 706288
2-(3-Methoxyphenyl)quinoline-4-carboxylic acid
CID 673666
3-(3-Butyl-6-Methoxy-2-Methyl-Quinolin-4-Yl)sulfanylpropanenitrile
CID 1942420
9-Ethenylsulfonyl-2,7-dimethoxyacridine
CID 395402
(6-Methoxy-2-methyl-quinolin-4-ylsulfanyl)-acetic acid
CID 649455

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone (CID 855479) is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone is COc1ccc2nc(C)cc(SCC(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone?
The InChIKey is LYHQALUOBFIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-13-10-19(16-11-15(22-2)8-9-17(16)20-13)23-12-18(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone?
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone has a molecular weight of 323.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 855479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).