2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C19H20N2OS — CID 2081336

IUPAC2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc12
InChIInChI=1S/C19H20N2OS/c1-12-9-19(20-17-8-6-5-7-15(12)17)23-11-18(22)16-10-13(2)21(4)14(16)3/h5-10H,11H2,1-4H3
InChIKeyHXILEBDANXTMHO-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.47
Rot. Bonds4

About 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2081336) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2081336
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc12
InChIInChI=1S/C19H20N2OS/c1-12-9-19(20-17-8-6-5-7-15(12)17)23-11-18(22)16-10-13(2)21(4)14(16)3/h5-10H,11H2,1-4H3
InChIKeyHXILEBDANXTMHO-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1H-indol-3-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 753522
1-[2-(4,8-Dimethylquinolin-2-yl)sulfanylacetyl]pyrrolidin-2-one
CID 7743611
3,5-Dimethyl-4-(((4-methylquinolin-2-yl)thio)methyl)isoxazole
CID 675343
Ethanone, 1-phenyl-2-(2-quinolinylthio)-
CID 264065
1-Methyl-2-(methylthio)-N-phenyl-1H-indole-3-carboxamide
CID 5328622
2-((4-Methyl-2-quinolinyl)thio)-1-phenylethanone
CID 264064
2-(6-Phenanthridinylthio)-1-phenylethanone
CID 264067
2-(4-Methyl-quinolin-2-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 656091
[2-(5-Methyl-2-thiophenyl)-4-quinolinyl]-(1-pyrrolidinyl)methanone
CID 898403
2-[(4-Methyl-2-quinolinyl)thio]-1-(2-thienyl)ethanone
CID 975240
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((4-methylquinolin-2-yl)thio)ethanone
CID 2200149

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2081336) is 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is HXILEBDANXTMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12-9-19(20-17-8-6-5-7-15(12)17)23-11-18(22)16-10-13(2)21(4)14(16)3/h5-10H,11H2,1-4H3.
What are the key properties of 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 324.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2081336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).