3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate

C22H18Br2N2O4S — CID 87121897

IUPAC3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate
SMILESCOC(=O)C(C)(S)Oc1ccc2ncc(Br)cc2c1.Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C13H12BrNO3S.C9H6BrNO/c1-13(19,12(16)17-2)18-10-3-4-11-8(6-10)5-9(14)7-15-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7/h3-7,19H,1-2H3;1-5,12H
InChIKeyIHGXSHUZTGEDDK-UHFFFAOYSA-N
MW566.27 g/mol
LogP5.90
Rot. Bonds3

About 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate

3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate (PubChem CID 87121897) has the molecular formula C22H18Br2N2O4S and a molecular weight of 566.27 g/mol. Its IUPAC name is 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate.

Molecular Properties

Compound Name3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate
PubChem CID87121897
Molecular FormulaC22H18Br2N2O4S
Molecular Weight566.27 g/mol
Exact Mass563.94
IUPAC Name3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate
SMILESCOC(=O)C(C)(S)Oc1ccc2ncc(Br)cc2c1.Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C13H12BrNO3S.C9H6BrNO/c1-13(19,12(16)17-2)18-10-3-4-11-8(6-10)5-9(14)7-15-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7/h3-7,19H,1-2H3;1-5,12H
InChIKeyIHGXSHUZTGEDDK-UHFFFAOYSA-N
XLogP5.90
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.27
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate?
The IUPAC name of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate (CID 87121897) is 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate.
What is the SMILES notation for 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate?
The canonical SMILES for 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate is COC(=O)C(C)(S)Oc1ccc2ncc(Br)cc2c1.Oc1ccc2ncc(Br)cc2c1.
What is the InChIKey of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate?
The InChIKey is IHGXSHUZTGEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S.C9H6BrNO/c1-13(19,12(16)17-2)18-10-3-4-11-8(6-10)5-9(14)7-15-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7/h3-7,19H,1-2H3;1-5,12H.
What are the key properties of 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate?
3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate has a molecular weight of 566.27 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoquinolin-6-ol;methyl 2-(3-bromoquinolin-6-yl)oxy-2-sulfanylpropanoate is sourced from PubChem (CID 87121897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).