4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one

C15H10BrF2NO2S — CID 145060306

IUPAC4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one
SMILESCSc1ccc(Oc2cncc(Br)c2)c2c1C(=O)C(F)(F)C2
InChIInChI=1S/C15H10BrF2NO2S/c1-22-12-3-2-11(21-9-4-8(16)6-19-7-9)10-5-15(17,18)14(20)13(10)12/h2-4,6-7H,5H2,1H3
InChIKeyOTZXYCKWFCUYLN-UHFFFAOYSA-N
MW386.22 g/mol
LogP4.73
Rot. Bonds3

About 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one

4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one (PubChem CID 145060306) has the molecular formula C15H10BrF2NO2S and a molecular weight of 386.22 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one
PubChem CID145060306
Molecular FormulaC15H10BrF2NO2S
Molecular Weight386.22 g/mol
Exact Mass384.96
IUPAC Name4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one
SMILESCSc1ccc(Oc2cncc(Br)c2)c2c1C(=O)C(F)(F)C2
InChIInChI=1S/C15H10BrF2NO2S/c1-22-12-3-2-11(21-9-4-8(16)6-19-7-9)10-5-15(17,18)14(20)13(10)12/h2-4,6-7H,5H2,1H3
InChIKeyOTZXYCKWFCUYLN-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one (CID 145060306) is 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one is CSc1ccc(Oc2cncc(Br)c2)c2c1C(=O)C(F)(F)C2.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one?
The InChIKey is OTZXYCKWFCUYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2S/c1-22-12-3-2-11(21-9-4-8(16)6-19-7-9)10-5-15(17,18)14(20)13(10)12/h2-4,6-7H,5H2,1H3.
What are the key properties of 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one?
4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one has a molecular weight of 386.22 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one is sourced from PubChem (CID 145060306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).