1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine

C16H11BrN4S — CID 4277891

IUPAC1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine
SMILESBrc1c(CSc2nncc3ccccc23)nc2ccccn12
InChIInChI=1S/C16H11BrN4S/c17-15-13(19-14-7-3-4-8-21(14)15)10-22-16-12-6-2-1-5-11(12)9-18-20-16/h1-9H,10H2
InChIKeyISYFAJIQYMVNDD-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.33
Rot. Bonds3

About 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine

1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine (PubChem CID 4277891) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine.

Molecular Properties

Compound Name1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine
PubChem CID4277891
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine
SMILESBrc1c(CSc2nncc3ccccc23)nc2ccccn12
InChIInChI=1S/C16H11BrN4S/c17-15-13(19-14-7-3-4-8-21(14)15)10-22-16-12-6-2-1-5-11(12)9-18-20-16/h1-9H,10H2
InChIKeyISYFAJIQYMVNDD-UHFFFAOYSA-N
XLogP4.33
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine?
The IUPAC name of 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine (CID 4277891) is 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine.
What is the SMILES notation for 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine?
The canonical SMILES for 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine is Brc1c(CSc2nncc3ccccc23)nc2ccccn12.
What is the InChIKey of 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine?
The InChIKey is ISYFAJIQYMVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-15-13(19-14-7-3-4-8-21(14)15)10-22-16-12-6-2-1-5-11(12)9-18-20-16/h1-9H,10H2.
What are the key properties of 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine?
1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine has a molecular weight of 371.26 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]phthalazine is sourced from PubChem (CID 4277891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).