1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone

C16H12BrClN2O3S — CID 172862330

IUPAC1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1cc2c(Cl)ccc(Br)c2nc1S(=O)Cc1cc(C)on1
InChIInChI=1S/C16H12BrClN2O3S/c1-8-5-10(20-23-8)7-24(22)16-11(9(2)21)6-12-14(18)4-3-13(17)15(12)19-16/h3-6H,7H2,1-2H3
InChIKeyZNDTUYFOBDDQFB-UHFFFAOYSA-N
MW427.71 g/mol
LogP4.46
Rot. Bonds4

About 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone

1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone (PubChem CID 172862330) has the molecular formula C16H12BrClN2O3S and a molecular weight of 427.71 g/mol. Its IUPAC name is 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone
PubChem CID172862330
Molecular FormulaC16H12BrClN2O3S
Molecular Weight427.71 g/mol
Exact Mass425.94
IUPAC Name1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1cc2c(Cl)ccc(Br)c2nc1S(=O)Cc1cc(C)on1
InChIInChI=1S/C16H12BrClN2O3S/c1-8-5-10(20-23-8)7-24(22)16-11(9(2)21)6-12-14(18)4-3-13(17)15(12)19-16/h3-6H,7H2,1-2H3
InChIKeyZNDTUYFOBDDQFB-UHFFFAOYSA-N
XLogP4.46
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone?
The IUPAC name of 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone (CID 172862330) is 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone is CC(=O)c1cc2c(Cl)ccc(Br)c2nc1S(=O)Cc1cc(C)on1.
What is the InChIKey of 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone?
The InChIKey is ZNDTUYFOBDDQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O3S/c1-8-5-10(20-23-8)7-24(22)16-11(9(2)21)6-12-14(18)4-3-13(17)15(12)19-16/h3-6H,7H2,1-2H3.
What are the key properties of 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone?
1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone has a molecular weight of 427.71 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-bromo-5-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]quinolin-3-yl]ethanone is sourced from PubChem (CID 172862330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).