1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone

C20H19NOS — CID 4019313

IUPAC1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1ccc(C)c(C(=O)CSc2cc(C)c3ccccc3n2)c1
InChIInChI=1S/C20H19NOS/c1-13-8-9-14(2)17(10-13)19(22)12-23-20-11-15(3)16-6-4-5-7-18(16)21-20/h4-11H,12H2,1-3H3
InChIKeyVXZHSRDUPJCWOP-UHFFFAOYSA-N
MW321.45 g/mol
LogP5.14
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone

1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 4019313) has the molecular formula C20H19NOS and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID4019313
Molecular FormulaC20H19NOS
Molecular Weight321.45 g/mol
Exact Mass321.12
IUPAC Name1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1ccc(C)c(C(=O)CSc2cc(C)c3ccccc3n2)c1
InChIInChI=1S/C20H19NOS/c1-13-8-9-14(2)17(10-13)19(22)12-23-20-11-15(3)16-6-4-5-7-18(16)21-20/h4-11H,12H2,1-3H3
InChIKeyVXZHSRDUPJCWOP-UHFFFAOYSA-N
XLogP5.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4842647
1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915597
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
N-benzhydryl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4034341
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
2-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoic acid
CID 46302630
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319
N-(5-chloro-2-methylphenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39757992
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7487625
N-(2,6-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 9107262

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 4019313) is 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone is Cc1ccc(C)c(C(=O)CSc2cc(C)c3ccccc3n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is VXZHSRDUPJCWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c1-13-8-9-14(2)17(10-13)19(22)12-23-20-11-15(3)16-6-4-5-7-18(16)21-20/h4-11H,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 321.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 4019313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).