7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one

C10H7BrClFN2OS — CID 174252885

IUPAC7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(C)c2c(=O)[nH]1
InChIInChI=1S/C10H7BrClFN2OS/c1-3-4-8(7(13)5(11)6(3)12)14-10(17-2)15-9(4)16/h1-2H3,(H,14,15,16)
InChIKeyRSERSWRWHJXVIC-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.51
Rot. Bonds1

About 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one

7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 174252885) has the molecular formula C10H7BrClFN2OS and a molecular weight of 337.60 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one
PubChem CID174252885
Molecular FormulaC10H7BrClFN2OS
Molecular Weight337.60 g/mol
Exact Mass335.91
IUPAC Name7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(C)c2c(=O)[nH]1
InChIInChI=1S/C10H7BrClFN2OS/c1-3-4-8(7(13)5(11)6(3)12)14-10(17-2)15-9(4)16/h1-2H3,(H,14,15,16)
InChIKeyRSERSWRWHJXVIC-UHFFFAOYSA-N
XLogP3.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one (CID 174252885) is 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2c(F)c(Br)c(Cl)c(C)c2c(=O)[nH]1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is RSERSWRWHJXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2OS/c1-3-4-8(7(13)5(11)6(3)12)14-10(17-2)15-9(4)16/h1-2H3,(H,14,15,16).
What are the key properties of 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one?
7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 337.60 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 174252885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).