7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one

C9H4BrClF2N2OS — CID 169182524

IUPAC7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(F)c2c(=O)[nH]1
InChIInChI=1S/C9H4BrClF2N2OS/c1-17-9-14-7-2(8(16)15-9)5(12)4(11)3(10)6(7)13/h1H3,(H,14,15,16)
InChIKeyWPNCBWRYKSVONB-UHFFFAOYSA-N
MW341.56 g/mol
LogP3.34
Rot. Bonds1

About 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one

7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 169182524) has the molecular formula C9H4BrClF2N2OS and a molecular weight of 341.56 g/mol. Its IUPAC name is 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one
PubChem CID169182524
Molecular FormulaC9H4BrClF2N2OS
Molecular Weight341.56 g/mol
Exact Mass339.89
IUPAC Name7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(F)c2c(=O)[nH]1
InChIInChI=1S/C9H4BrClF2N2OS/c1-17-9-14-7-2(8(16)15-9)5(12)4(11)3(10)6(7)13/h1H3,(H,14,15,16)
InChIKeyWPNCBWRYKSVONB-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one (CID 169182524) is 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2c(F)c(Br)c(Cl)c(F)c2c(=O)[nH]1.
What is the InChIKey of 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is WPNCBWRYKSVONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF2N2OS/c1-17-9-14-7-2(8(16)15-9)5(12)4(11)3(10)6(7)13/h1H3,(H,14,15,16).
What are the key properties of 7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one?
7-bromo-6-chloro-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 341.56 g/mol, XLogP of 3.34, 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-5,8-difluoro-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 169182524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).