1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C20H23N3O2S — CID 17168811

IUPAC1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCOc1cccc2c1N(C(=O)CSc1nccc(C)n1)C(C)(C)C=C2C
InChIInChI=1S/C20H23N3O2S/c1-13-11-20(3,4)23(18-15(13)7-6-8-16(18)25-5)17(24)12-26-19-21-10-9-14(2)22-19/h6-11H,12H2,1-5H3
InChIKeyCMLBGDKVLCHQSW-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.11
Rot. Bonds4

About 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 17168811) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID17168811
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCOc1cccc2c1N(C(=O)CSc1nccc(C)n1)C(C)(C)C=C2C
InChIInChI=1S/C20H23N3O2S/c1-13-11-20(3,4)23(18-15(13)7-6-8-16(18)25-5)17(24)12-26-19-21-10-9-14(2)22-19/h6-11H,12H2,1-5H3
InChIKeyCMLBGDKVLCHQSW-UHFFFAOYSA-N
XLogP4.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8-methoxy-2,2,4-trimethylquinolin-1-yl)-(2-methylphenyl)methanone
CID 16584718
1-methoxy-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-one
CID 107508326
1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 62267156
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone
CID 24578421
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1129341
methyl 2-(8-methoxy-2,2,4-trimethylquinolin-1-yl)pentanoate
CID 132650701
1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 60722815
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
2-(4-methylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 863146
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-methylpyrimidin-2-yl)sulfanylacetate
CID 22525078
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 17168811) is 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is COc1cccc2c1N(C(=O)CSc1nccc(C)n1)C(C)(C)C=C2C.
What is the InChIKey of 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is CMLBGDKVLCHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-11-20(3,4)23(18-15(13)7-6-8-16(18)25-5)17(24)12-26-19-21-10-9-14(2)22-19/h6-11H,12H2,1-5H3.
What are the key properties of 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 369.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 17168811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).