8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C18H13Cl2F3N2OS — CID 118042973

IUPAC8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13Cl2F3N2OS/c1-2-27-15-4-3-12(19)5-10(15)8-25-9-24-16-13(17(25)26)6-11(7-14(16)20)18(21,22)23/h3-7,9H,2,8H2,1H3
InChIKeyWOXKZWQMMHGLNH-UHFFFAOYSA-N
MW433.28 g/mol
LogP5.88
Rot. Bonds4

About 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042973) has the molecular formula C18H13Cl2F3N2OS and a molecular weight of 433.28 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042973
Molecular FormulaC18H13Cl2F3N2OS
Molecular Weight433.28 g/mol
Exact Mass432.01
IUPAC Name8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCSc1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13Cl2F3N2OS/c1-2-27-15-4-3-12(19)5-10(15)8-25-9-24-16-13(17(25)26)6-11(7-14(16)20)18(21,22)23/h3-7,9H,2,8H2,1H3
InChIKeyWOXKZWQMMHGLNH-UHFFFAOYSA-N
XLogP5.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.28
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042973) is 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCSc1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is WOXKZWQMMHGLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2OS/c1-2-27-15-4-3-12(19)5-10(15)8-25-9-24-16-13(17(25)26)6-11(7-14(16)20)18(21,22)23/h3-7,9H,2,8H2,1H3.
What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 433.28 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).