2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane

C23H25NO3S — CID 135182259

IUPAC2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane
SMILESCOCCOc1ccc(Oc2cccc3nc(C#CS(C)(C)C)ccc23)cc1
InChIInChI=1S/C23H25NO3S/c1-25-15-16-26-19-9-11-20(12-10-19)27-23-7-5-6-22-21(23)13-8-18(24-22)14-17-28(2,3)4/h5-13H,15-16H2,1-4H3
InChIKeyCXQGZNOQNIRDGA-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.06
Rot. Bonds6

About 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane

2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane (PubChem CID 135182259) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane
PubChem CID135182259
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane
SMILESCOCCOc1ccc(Oc2cccc3nc(C#CS(C)(C)C)ccc23)cc1
InChIInChI=1S/C23H25NO3S/c1-25-15-16-26-19-9-11-20(12-10-19)27-23-7-5-6-22-21(23)13-8-18(24-22)14-17-28(2,3)4/h5-13H,15-16H2,1-4H3
InChIKeyCXQGZNOQNIRDGA-UHFFFAOYSA-N
XLogP5.06
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate
CID 135182636
CID 145139279
CID 145139279
methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate
CID 140880344
ethane;5-[4-(trifluoromethyl)phenoxy]quinoline-2-carbonitrile
CID 155713235
5-(4-methoxyphenoxy)quinoline
CID 122457274
5-[2-bromo-4-(2-methoxyethoxy)phenoxy]quinoline
CID 145139401
2-[4-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 168553496
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
2-methoxy-6-[2-(4-phenoxyphenoxy)ethoxy]pyridine
CID 13386756
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
3-[2-[2-amino-6-(2-methoxyethoxy)quinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
CID 134276827
[4-(2-methoxyethoxy)quinolin-2-yl]methanol
CID 63376021

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane (CID 135182259) is 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane is COCCOc1ccc(Oc2cccc3nc(C#CS(C)(C)C)ccc23)cc1.
What is the InChIKey of 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane?
The InChIKey is CXQGZNOQNIRDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-25-15-16-26-19-9-11-20(12-10-19)27-23-7-5-6-22-21(23)13-8-18(24-22)14-17-28(2,3)4/h5-13H,15-16H2,1-4H3.
What are the key properties of 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane?
2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane has a molecular weight of 395.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 135182259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).