2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine

C13H13BrClN3OS — CID 172905083

IUPAC2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine
SMILESClc1cncc(OCC2CN(Cc3ccc(Br)s3)C2)n1
InChIInChI=1S/C13H13BrClN3OS/c14-11-2-1-10(20-11)7-18-5-9(6-18)8-19-13-4-16-3-12(15)17-13/h1-4,9H,5-8H2
InChIKeyLTBFCJVIRPKRNN-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.46
Rot. Bonds5

About 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine

2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine (PubChem CID 172905083) has the molecular formula C13H13BrClN3OS and a molecular weight of 374.69 g/mol. Its IUPAC name is 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine.

Molecular Properties

Compound Name2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine
PubChem CID172905083
Molecular FormulaC13H13BrClN3OS
Molecular Weight374.69 g/mol
Exact Mass372.97
IUPAC Name2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine
SMILESClc1cncc(OCC2CN(Cc3ccc(Br)s3)C2)n1
InChIInChI=1S/C13H13BrClN3OS/c14-11-2-1-10(20-11)7-18-5-9(6-18)8-19-13-4-16-3-12(15)17-13/h1-4,9H,5-8H2
InChIKeyLTBFCJVIRPKRNN-UHFFFAOYSA-N
XLogP3.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine?
The IUPAC name of 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine (CID 172905083) is 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine.
What is the SMILES notation for 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine?
The canonical SMILES for 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine is Clc1cncc(OCC2CN(Cc3ccc(Br)s3)C2)n1.
What is the InChIKey of 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine?
The InChIKey is LTBFCJVIRPKRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3OS/c14-11-2-1-10(20-11)7-18-5-9(6-18)8-19-13-4-16-3-12(15)17-13/h1-4,9H,5-8H2.
What are the key properties of 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine?
2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine has a molecular weight of 374.69 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]methoxy]-6-chloropyrazine is sourced from PubChem (CID 172905083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).