6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one

C17H15BrClN3OS — CID 118042959

IUPAC6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(C)cc(Br)cc2c1=O
InChIInChI=1S/C17H15BrClN3OS/c1-3-24-15-5-4-12(19)8-14(15)21-22-9-20-16-10(2)6-11(18)7-13(16)17(22)23/h4-9,21H,3H2,1-2H3
InChIKeyXNIRKKMKZCKXAB-UHFFFAOYSA-N
MW424.75 g/mol
LogP5.11
Rot. Bonds4

About 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one

6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one (PubChem CID 118042959) has the molecular formula C17H15BrClN3OS and a molecular weight of 424.75 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one
PubChem CID118042959
Molecular FormulaC17H15BrClN3OS
Molecular Weight424.75 g/mol
Exact Mass422.98
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(C)cc(Br)cc2c1=O
InChIInChI=1S/C17H15BrClN3OS/c1-3-24-15-5-4-12(19)8-14(15)21-22-9-20-16-10(2)6-11(18)7-13(16)17(22)23/h4-9,21H,3H2,1-2H3
InChIKeyXNIRKKMKZCKXAB-UHFFFAOYSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one (CID 118042959) is 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one is CCSc1ccc(Cl)cc1Nn1cnc2c(C)cc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one?
The InChIKey is XNIRKKMKZCKXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3OS/c1-3-24-15-5-4-12(19)8-14(15)21-22-9-20-16-10(2)6-11(18)7-13(16)17(22)23/h4-9,21H,3H2,1-2H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one has a molecular weight of 424.75 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfanylanilino)-8-methylquinazolin-4-one is sourced from PubChem (CID 118042959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).