bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate

C26H21GaN2O4S — CID 18346360

IUPACbis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate
SMILESCc1ccc2cccc(O[Ga](OC(=O)Cc3cccs3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C6H6O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6(8)4-5-2-1-3-9-5;/h2*2-6,12H,1H3;1-3H,4H2,(H,7,8);/q;;;+3/p-3
InChIKeyNVRQOCILUVKJCT-UHFFFAOYSA-K
MW527.25 g/mol
LogP5.69
Rot. Bonds7

About bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate

bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate (PubChem CID 18346360) has the molecular formula C26H21GaN2O4S and a molecular weight of 527.25 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate
PubChem CID18346360
Molecular FormulaC26H21GaN2O4S
Molecular Weight527.25 g/mol
Exact Mass526.05
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate
SMILESCc1ccc2cccc(O[Ga](OC(=O)Cc3cccs3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C6H6O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6(8)4-5-2-1-3-9-5;/h2*2-6,12H,1H3;1-3H,4H2,(H,7,8);/q;;;+3/p-3
InChIKeyNVRQOCILUVKJCT-UHFFFAOYSA-K
XLogP5.69
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.25
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate (CID 18346360) is bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate is Cc1ccc2cccc(O[Ga](OC(=O)Cc3cccs3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate?
The InChIKey is NVRQOCILUVKJCT-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H9NO.C6H6O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6(8)4-5-2-1-3-9-5;/h2*2-6,12H,1H3;1-3H,4H2,(H,7,8);/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate?
bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate has a molecular weight of 527.25 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 18346360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).