2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one

C18H16F2N2OS — CID 60516393

IUPAC2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SC(C)c2c(F)cccc2F)nc2ccccc2c1=O
InChIInChI=1S/C18H16F2N2OS/c1-3-22-17(23)12-7-4-5-10-15(12)21-18(22)24-11(2)16-13(19)8-6-9-14(16)20/h4-11H,3H2,1-2H3
InChIKeyHTNQEMHBZZXAIW-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.55
Rot. Bonds4

About 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one

2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one (PubChem CID 60516393) has the molecular formula C18H16F2N2OS and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one
PubChem CID60516393
Molecular FormulaC18H16F2N2OS
Molecular Weight346.40 g/mol
Exact Mass346.10
IUPAC Name2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SC(C)c2c(F)cccc2F)nc2ccccc2c1=O
InChIInChI=1S/C18H16F2N2OS/c1-3-22-17(23)12-7-4-5-10-15(12)21-18(22)24-11(2)16-13(19)8-6-9-14(16)20/h4-11H,3H2,1-2H3
InChIKeyHTNQEMHBZZXAIW-UHFFFAOYSA-N
XLogP4.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one (CID 60516393) is 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one is CCn1c(SC(C)c2c(F)cccc2F)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one?
The InChIKey is HTNQEMHBZZXAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2OS/c1-3-22-17(23)12-7-4-5-10-15(12)21-18(22)24-11(2)16-13(19)8-6-9-14(16)20/h4-11H,3H2,1-2H3.
What are the key properties of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one?
2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one has a molecular weight of 346.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 60516393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).