6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one

C15H10BrF3N2OS — CID 89060115

IUPAC6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one
SMILESCSc1nc2ccc(Br)cc2c(=O)n1C1=C(F)C(F)C(F)C=C1
InChIInChI=1S/C15H10BrF3N2OS/c1-23-15-20-10-4-2-7(16)6-8(10)14(22)21(15)11-5-3-9(17)12(18)13(11)19/h2-6,9,12H,1H3
InChIKeyGXCAHNOGSSRHHC-UHFFFAOYSA-N
MW403.22 g/mol
LogP4.26
Rot. Bonds2

About 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one

6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one (PubChem CID 89060115) has the molecular formula C15H10BrF3N2OS and a molecular weight of 403.22 g/mol. Its IUPAC name is 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one
PubChem CID89060115
Molecular FormulaC15H10BrF3N2OS
Molecular Weight403.22 g/mol
Exact Mass401.96
IUPAC Name6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one
SMILESCSc1nc2ccc(Br)cc2c(=O)n1C1=C(F)C(F)C(F)C=C1
InChIInChI=1S/C15H10BrF3N2OS/c1-23-15-20-10-4-2-7(16)6-8(10)14(22)21(15)11-5-3-9(17)12(18)13(11)19/h2-6,9,12H,1H3
InChIKeyGXCAHNOGSSRHHC-UHFFFAOYSA-N
XLogP4.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-(3-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 2981621
6-bromo-3-(2-fluorophenyl)-2-propylquinazolin-4-one
CID 1302543
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 6456841
6-bromo-3-methyl-2-propylsulfanylquinazolin-4-one
CID 2981657
3-(3-bromophenyl)-6-fluoro-2-methylquinazolin-4-one
CID 172568153
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762
6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 7876774
2-bromo-8-methylpyrido[2,1-b]quinazolin-11-one
CID 12562121
2,8-dibromoindolo[2,1-b]quinazoline-6,12-dione
CID 4576960
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 31804431

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one?
The IUPAC name of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one (CID 89060115) is 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one?
The canonical SMILES for 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one is CSc1nc2ccc(Br)cc2c(=O)n1C1=C(F)C(F)C(F)C=C1.
What is the InChIKey of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one?
The InChIKey is GXCAHNOGSSRHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2OS/c1-23-15-20-10-4-2-7(16)6-8(10)14(22)21(15)11-5-3-9(17)12(18)13(11)19/h2-6,9,12H,1H3.
What are the key properties of 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one?
6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one has a molecular weight of 403.22 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylsulfanyl-3-(2,3,4-trifluorocyclohexa-1,5-dien-1-yl)quinazolin-4-one is sourced from PubChem (CID 89060115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).