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

C16H13BrClN3OS — CID 118042790

IUPAC8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one
SMILESCSc1ccc(Cl)cc1Nn1cnc2c(Br)cc(C)cc2c1=O
InChIInChI=1S/C16H13BrClN3OS/c1-9-5-11-15(12(17)6-9)19-8-21(16(11)22)20-13-7-10(18)3-4-14(13)23-2/h3-8,20H,1-2H3
InChIKeyBWQZORSPBLZWPO-UHFFFAOYSA-N
MW410.72 g/mol
LogP4.72
Rot. Bonds3

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

8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one (PubChem CID 118042790) has the molecular formula C16H13BrClN3OS and a molecular weight of 410.72 g/mol. Its IUPAC name is 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one
PubChem CID118042790
Molecular FormulaC16H13BrClN3OS
Molecular Weight410.72 g/mol
Exact Mass408.97
IUPAC Name8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one
SMILESCSc1ccc(Cl)cc1Nn1cnc2c(Br)cc(C)cc2c1=O
InChIInChI=1S/C16H13BrClN3OS/c1-9-5-11-15(12(17)6-9)19-8-21(16(11)22)20-13-7-10(18)3-4-14(13)23-2/h3-8,20H,1-2H3
InChIKeyBWQZORSPBLZWPO-UHFFFAOYSA-N
XLogP4.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-3-(5-chloro-2-propan-2-ylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 144834164
3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one
CID 118043030
6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-methylquinazolin-4-one
CID 118043026
7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one
CID 122519001
(5-chloro-2-methylsulfanylphenyl)hydrazine;hydrochloride
CID 69183681
8-bromo-2-chloro-6-methyl-3-propan-2-ylquinazolin-4-one
CID 170753339
5-chloro-N-methyl-2-methylsulfanylaniline
CID 82264896
8-bromo-3-(2-ethylsulfinyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 144834186
8-(2,4-dichlorophenyl)-3,6-dimethylquinazolin-4-one
CID 164610439
8-bromo-3-[2-ethylsulfinyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
CID 144834133
[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid
CID 122504906
6-bromo-3-(5-chloro-2-ethylsulfinylanilino)-7-[(4-methylsulfanylpiperazin-1-yl)methyl]quinazolin-4-one
CID 144834082

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one?
The IUPAC name of 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one (CID 118042790) is 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one?
The canonical SMILES for 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one is CSc1ccc(Cl)cc1Nn1cnc2c(Br)cc(C)cc2c1=O.
What is the InChIKey of 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one?
The InChIKey is BWQZORSPBLZWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3OS/c1-9-5-11-15(12(17)6-9)19-8-21(16(11)22)20-13-7-10(18)3-4-14(13)23-2/h3-8,20H,1-2H3.
What are the key properties of 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one?
8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one has a molecular weight of 410.72 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(5-chloro-2-methylsulfanylanilino)-6-methylquinazolin-4-one is sourced from PubChem (CID 118042790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).