bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate

C25H19GaN2O4S — CID 18346359

IUPACbis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3ccsc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C5H4O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;6-5(7)4-1-2-8-3-4;/h2*2-6,12H,1H3;1-3H,(H,6,7);/q;;;+3/p-3
InChIKeyIKULYPXCIGVLJK-UHFFFAOYSA-K
MW513.23 g/mol
LogP5.76
Rot. Bonds6

About bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate

bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate (PubChem CID 18346359) has the molecular formula C25H19GaN2O4S and a molecular weight of 513.23 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate
PubChem CID18346359
Molecular FormulaC25H19GaN2O4S
Molecular Weight513.23 g/mol
Exact Mass512.03
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3ccsc3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C5H4O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;6-5(7)4-1-2-8-3-4;/h2*2-6,12H,1H3;1-3H,(H,6,7);/q;;;+3/p-3
InChIKeyIKULYPXCIGVLJK-UHFFFAOYSA-K
XLogP5.76
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.23
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
CID 18346355
Bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-2-carboxylate
CID 18346356
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 5-thiophen-2-ylthiophene-2-carboxylate
CID 18346357
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate
CID 18346358
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate
CID 18346360
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-3-ylacetate
CID 18346361
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2-thiophen-3-ylpropanedioate
CID 18346363
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate
CID 18346364
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 5-methylthiophene-2-carboxylate
CID 18346365
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate
CID 18346366
Bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate
CID 20594479
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,2-dimethylpropanoate
CID 23534573

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate (CID 18346359) is bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate is Cc1ccc2cccc(O[Ga](OC(=O)c3ccsc3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate?
The InChIKey is IKULYPXCIGVLJK-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H9NO.C5H4O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;6-5(7)4-1-2-8-3-4;/h2*2-6,12H,1H3;1-3H,(H,6,7);/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate?
bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate has a molecular weight of 513.23 g/mol, XLogP of 5.76, 6 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 thiophene-3-carboxylate is sourced from PubChem (CID 18346359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).