3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

C16H15N3OS — CID 3088196

IUPAC3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESCCn1c(SCc2ccccn2)nc2ccccc2c1=O
InChIInChI=1S/C16H15N3OS/c1-2-19-15(20)13-8-3-4-9-14(13)18-16(19)21-11-12-7-5-6-10-17-12/h3-10H,2,11H2,1H3
InChIKeyLMXHUYPAZFRENX-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.10
Rot. Bonds4

About 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 3088196) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID3088196
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESCCn1c(SCc2ccccn2)nc2ccccc2c1=O
InChIInChI=1S/C16H15N3OS/c1-2-19-15(20)13-8-3-4-9-14(13)18-16(19)21-11-12-7-5-6-10-17-12/h3-10H,2,11H2,1H3
InChIKeyLMXHUYPAZFRENX-UHFFFAOYSA-N
XLogP3.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (CID 3088196) is 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is CCn1c(SCc2ccccn2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is LMXHUYPAZFRENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-19-15(20)13-8-3-4-9-14(13)18-16(19)21-11-12-7-5-6-10-17-12/h3-10H,2,11H2,1H3.
What are the key properties of 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 3088196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).