1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone

C20H22N2O2S — CID 2241416

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C
InChIInChI=1S/C20H22N2O2S/c1-14-12-17(15(2)22(14)10-11-24-3)19(23)13-25-20-9-8-16-6-4-5-7-18(16)21-20/h4-9,12H,10-11,13H2,1-3H3
InChIKeyLJMUEFAZNGKRAQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.27
Rot. Bonds7

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone (PubChem CID 2241416) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
PubChem CID2241416
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C
InChIInChI=1S/C20H22N2O2S/c1-14-12-17(15(2)22(14)10-11-24-3)19(23)13-25-20-9-8-16-6-4-5-7-18(16)21-20/h4-9,12H,10-11,13H2,1-3H3
InChIKeyLJMUEFAZNGKRAQ-UHFFFAOYSA-N
XLogP4.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((4-methylquinolin-2-yl)thio)ethanone
CID 2200149
2-((2-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)thio)-4,6-dimethylnicotinonitrile
CID 2200612
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2453287
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
[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
4-Ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 2200441
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 2419107

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone (CID 2241416) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone is COCCn1c(C)cc(C(=O)CSc2ccc3ccccc3n2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
The InChIKey is LJMUEFAZNGKRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-12-17(15(2)22(14)10-11-24-3)19(23)13-25-20-9-8-16-6-4-5-7-18(16)21-20/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone has a molecular weight of 354.48 g/mol, XLogP of 4.27, 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-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 2241416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).