2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

C23H20N4S — CID 54675456

IUPAC2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCSc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C23H20N4S/c1-28-19-7-4-6-17(13-19)22-23(25-12-11-24-22)18-14-27(15-18)21-10-9-16-5-2-3-8-20(16)26-21/h2-13,18H,14-15H2,1H3
InChIKeyZQZIYBKMKQFHGK-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.02
Rot. Bonds4

About 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 54675456) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID54675456
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC Name2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCSc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C23H20N4S/c1-28-19-7-4-6-17(13-19)22-23(25-12-11-24-22)18-14-27(15-18)21-10-9-16-5-2-3-8-20(16)26-21/h2-13,18H,14-15H2,1H3
InChIKeyZQZIYBKMKQFHGK-UHFFFAOYSA-N
XLogP5.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (CID 54675456) is 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is CSc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1.
What is the InChIKey of 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is ZQZIYBKMKQFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4S/c1-28-19-7-4-6-17(13-19)22-23(25-12-11-24-22)18-14-27(15-18)21-10-9-16-5-2-3-8-20(16)26-21/h2-13,18H,14-15H2,1H3.
What are the key properties of 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 384.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-methylsulfanylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 54675456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).