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

C9H5BrClFN2OS — CID 166165378

IUPAC7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H5BrClFN2OS/c1-16-9-13-7-3(8(15)14-9)2-4(11)5(10)6(7)12/h2H,1H3,(H,13,14,15)
InChIKeyUUMVPFOIICDSIQ-UHFFFAOYSA-N
MW323.57 g/mol
LogP3.20
Rot. Bonds1

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

7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 166165378) has the molecular formula C9H5BrClFN2OS and a molecular weight of 323.57 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
PubChem CID166165378
Molecular FormulaC9H5BrClFN2OS
Molecular Weight323.57 g/mol
Exact Mass321.90
IUPAC Name7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H5BrClFN2OS/c1-16-9-13-7-3(8(15)14-9)2-4(11)5(10)6(7)12/h2H,1H3,(H,13,14,15)
InChIKeyUUMVPFOIICDSIQ-UHFFFAOYSA-N
XLogP3.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (CID 166165378) is 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2c(F)c(Br)c(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is UUMVPFOIICDSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFN2OS/c1-16-9-13-7-3(8(15)14-9)2-4(11)5(10)6(7)12/h2H,1H3,(H,13,14,15).
What are the key properties of 7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
7-bromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 323.57 g/mol, XLogP of 3.20, 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-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 166165378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).