1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

C21H24N2O2S — CID 2200149

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C
InChIInChI=1S/C21H24N2O2S/c1-14-11-21(22-19-8-6-5-7-17(14)19)26-13-20(24)18-12-15(2)23(16(18)3)9-10-25-4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyJGTLZARJZCZXEY-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.58
Rot. Bonds7

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 2200149) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID2200149
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C
InChIInChI=1S/C21H24N2O2S/c1-14-11-21(22-19-8-6-5-7-17(14)19)26-13-20(24)18-12-15(2)23(16(18)3)9-10-25-4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyJGTLZARJZCZXEY-UHFFFAOYSA-N
XLogP4.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methyl-2-quinolinyl)thio]-1-(2-thienyl)ethanone
CID 975240
2-(4-Methylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2081336
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-4,6-dimethylnicotinonitrile
CID 2200612
1-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 3639903
Benzo[b]thiophen-3-yl-[2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-methanone
CID 13645261
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(quinolin-2-ylthio)ethanone
CID 2241416
[2-Methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methylsulfanylphenyl)methanone
CID 13645249
[2-Methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methylsulfinylphenyl)methanone
CID 13645250
1-[1-(3-Methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
CID 8895602
3-[3-(2-Pyridin-2-ylsulfanylacetyl)indol-1-yl]propanenitrile
CID 16264353
4-(4-Morpholinylcarbonyl)-2-(2-thienyl)quinoline
CID 611025

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 2200149) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is COCCn1c(C)cc(C(=O)CSc2cc(C)c3ccccc3n2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is JGTLZARJZCZXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-11-21(22-19-8-6-5-7-17(14)19)26-13-20(24)18-12-15(2)23(16(18)3)9-10-25-4/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 368.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 2200149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).