bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate

C27H21GaN2O6S — CID 18346355

IUPACbis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3scc4c3OCCO4)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C7H6O4S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;8-7(9)6-5-4(3-12-6)10-1-2-11-5;/h2*2-6,12H,1H3;3H,1-2H2,(H,8,9);/q;;;+3/p-3
InChIKeyJKOKKQBZIRKVIU-UHFFFAOYSA-K
MW571.26 g/mol
LogP5.53
Rot. Bonds6

About bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate

bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (PubChem CID 18346355) has the molecular formula C27H21GaN2O6S and a molecular weight of 571.26 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
PubChem CID18346355
Molecular FormulaC27H21GaN2O6S
Molecular Weight571.26 g/mol
Exact Mass570.04
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCc1ccc2cccc(O[Ga](OC(=O)c3scc4c3OCCO4)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C7H6O4S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;8-7(9)6-5-4(3-12-6)10-1-2-11-5;/h2*2-6,12H,1H3;3H,1-2H2,(H,8,9);/q;;;+3/p-3
InChIKeyJKOKKQBZIRKVIU-UHFFFAOYSA-K
XLogP5.53
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.26
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (CID 18346355) is bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate is Cc1ccc2cccc(O[Ga](OC(=O)c3scc4c3OCCO4)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The InChIKey is JKOKKQBZIRKVIU-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H9NO.C7H6O4S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;8-7(9)6-5-4(3-12-6)10-1-2-11-5;/h2*2-6,12H,1H3;3H,1-2H2,(H,8,9);/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate has a molecular weight of 571.26 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate is sourced from PubChem (CID 18346355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).