3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one

C16H13ClFN3OS — CID 118042721

IUPAC3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C16H13ClFN3OS/c1-2-23-15-6-3-10(17)7-14(15)20-21-9-19-13-5-4-11(18)8-12(13)16(21)22/h3-9,20H,2H2,1H3
InChIKeyDDGPYDKYASYTSG-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.18
Rot. Bonds4

About 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one

3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one (PubChem CID 118042721) has the molecular formula C16H13ClFN3OS and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one
PubChem CID118042721
Molecular FormulaC16H13ClFN3OS
Molecular Weight349.82 g/mol
Exact Mass349.05
IUPAC Name3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C16H13ClFN3OS/c1-2-23-15-6-3-10(17)7-14(15)20-21-9-19-13-5-4-11(18)8-12(13)16(21)22/h3-9,20H,2H2,1H3
InChIKeyDDGPYDKYASYTSG-UHFFFAOYSA-N
XLogP4.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one (CID 118042721) is 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one is CCSc1ccc(Cl)cc1Nn1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one?
The InChIKey is DDGPYDKYASYTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3OS/c1-2-23-15-6-3-10(17)7-14(15)20-21-9-19-13-5-4-11(18)8-12(13)16(21)22/h3-9,20H,2H2,1H3.
What are the key properties of 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one?
3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one has a molecular weight of 349.82 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfanylanilino)-6-fluoroquinazolin-4-one is sourced from PubChem (CID 118042721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).