8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one

C17H12Cl2F3N3OS — CID 118042958

IUPAC8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3OS/c1-2-27-14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)19)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyKEKWRWWIRRSDRK-UHFFFAOYSA-N
MW434.27 g/mol
LogP5.71
Rot. Bonds4

About 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042958) has the molecular formula C17H12Cl2F3N3OS and a molecular weight of 434.27 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042958
Molecular FormulaC17H12Cl2F3N3OS
Molecular Weight434.27 g/mol
Exact Mass433.00
IUPAC Name8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3OS/c1-2-27-14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)19)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyKEKWRWWIRRSDRK-UHFFFAOYSA-N
XLogP5.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.27
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042958) is 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is KEKWRWWIRRSDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3OS/c1-2-27-14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)19)17(20,21)22/h3-8,24H,2H2,1H3.
What are the key properties of 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 434.27 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-chloro-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).