5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one

C9H4Br2ClFN2OS — CID 169315688

IUPAC5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(Br)c2c(=O)[nH]1
InChIInChI=1S/C9H4Br2ClFN2OS/c1-17-9-14-7-2(8(16)15-9)3(10)5(12)4(11)6(7)13/h1H3,(H,14,15,16)
InChIKeyCRGXEKLAVIYULY-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.96
Rot. Bonds1

About 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one

5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 169315688) has the molecular formula C9H4Br2ClFN2OS and a molecular weight of 402.47 g/mol. Its IUPAC name is 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
PubChem CID169315688
Molecular FormulaC9H4Br2ClFN2OS
Molecular Weight402.47 g/mol
Exact Mass399.81
IUPAC Name5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(Br)c2c(=O)[nH]1
InChIInChI=1S/C9H4Br2ClFN2OS/c1-17-9-14-7-2(8(16)15-9)3(10)5(12)4(11)6(7)13/h1H3,(H,14,15,16)
InChIKeyCRGXEKLAVIYULY-UHFFFAOYSA-N
XLogP3.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.96
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 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (CID 169315688) is 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2c(F)c(Br)c(Cl)c(Br)c2c(=O)[nH]1.
What is the InChIKey of 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is CRGXEKLAVIYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2ClFN2OS/c1-17-9-14-7-2(8(16)15-9)3(10)5(12)4(11)6(7)13/h1H3,(H,14,15,16).
What are the key properties of 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 402.47 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-6-chloro-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 169315688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).