8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C18H13Br2F3N2O3S — CID 148537473

IUPAC8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13Br2F3N2O3S/c1-2-29(27,28)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
InChIKeyMRMVUTIRTYUFNQ-UHFFFAOYSA-N
MW554.18 g/mol
LogP4.78
Rot. Bonds4

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

8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 148537473) has the molecular formula C18H13Br2F3N2O3S and a molecular weight of 554.18 g/mol. Its IUPAC name is 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID148537473
Molecular FormulaC18H13Br2F3N2O3S
Molecular Weight554.18 g/mol
Exact Mass551.90
IUPAC Name8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13Br2F3N2O3S/c1-2-29(27,28)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
InChIKeyMRMVUTIRTYUFNQ-UHFFFAOYSA-N
XLogP4.78
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.18
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 148537473) is 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is MRMVUTIRTYUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2F3N2O3S/c1-2-29(27,28)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-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 554.18 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 148537473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).