7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one

C17H13BrClF2N3O2S — CID 122519001

IUPAC7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one
SMILESCCS(=O)c1ccc(Cl)cc1Nn1cnc2cc(Br)c(C(F)F)cc2c1=O
InChIInChI=1S/C17H13BrClF2N3O2S/c1-2-27(26)15-4-3-9(19)5-14(15)23-24-8-22-13-7-12(18)10(16(20)21)6-11(13)17(24)25/h3-8,16,23H,2H2,1H3
InChIKeyJLKYOYMWIATIMP-UHFFFAOYSA-N
MW476.73 g/mol
LogP4.75
Rot. Bonds5

About 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one

7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one (PubChem CID 122519001) has the molecular formula C17H13BrClF2N3O2S and a molecular weight of 476.73 g/mol. Its IUPAC name is 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one
PubChem CID122519001
Molecular FormulaC17H13BrClF2N3O2S
Molecular Weight476.73 g/mol
Exact Mass474.96
IUPAC Name7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one
SMILESCCS(=O)c1ccc(Cl)cc1Nn1cnc2cc(Br)c(C(F)F)cc2c1=O
InChIInChI=1S/C17H13BrClF2N3O2S/c1-2-27(26)15-4-3-9(19)5-14(15)23-24-8-22-13-7-12(18)10(16(20)21)6-11(13)17(24)25/h3-8,16,23H,2H2,1H3
InChIKeyJLKYOYMWIATIMP-UHFFFAOYSA-N
XLogP4.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one?
The IUPAC name of 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one (CID 122519001) is 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one is CCS(=O)c1ccc(Cl)cc1Nn1cnc2cc(Br)c(C(F)F)cc2c1=O.
What is the InChIKey of 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one?
The InChIKey is JLKYOYMWIATIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF2N3O2S/c1-2-27(26)15-4-3-9(19)5-14(15)23-24-8-22-13-7-12(18)10(16(20)21)6-11(13)17(24)25/h3-8,16,23H,2H2,1H3.
What are the key properties of 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one?
7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one has a molecular weight of 476.73 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(5-chloro-2-ethylsulfinylanilino)-6-(difluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122519001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).