8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one

C18H12BrF6N3OS — CID 118042852

IUPAC8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(C(F)(F)F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12BrF6N3OS/c1-2-30-14-4-3-9(17(20,21)22)7-13(14)27-28-8-26-15-11(16(28)29)5-10(6-12(15)19)18(23,24)25/h3-8,27H,2H2,1H3
InChIKeyLYTFNPYZKGWBFN-UHFFFAOYSA-N
MW512.27 g/mol
LogP6.18
Rot. Bonds4

About 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one

8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042852) has the molecular formula C18H12BrF6N3OS and a molecular weight of 512.27 g/mol. Its IUPAC name is 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042852
Molecular FormulaC18H12BrF6N3OS
Molecular Weight512.27 g/mol
Exact Mass510.98
IUPAC Name8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(C(F)(F)F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12BrF6N3OS/c1-2-30-14-4-3-9(17(20,21)22)7-13(14)27-28-8-26-15-11(16(28)29)5-10(6-12(15)19)18(23,24)25/h3-8,27H,2H2,1H3
InChIKeyLYTFNPYZKGWBFN-UHFFFAOYSA-N
XLogP6.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.27
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one (CID 118042852) is 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(C(F)(F)F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is LYTFNPYZKGWBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF6N3OS/c1-2-30-14-4-3-9(17(20,21)22)7-13(14)27-28-8-26-15-11(16(28)29)5-10(6-12(15)19)18(23,24)25/h3-8,27H,2H2,1H3.
What are the key properties of 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 512.27 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).