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

C10H7BrClFN2OS — CID 166165372

IUPAC7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one
SMILESCCSc1nc2c(F)c(Br)c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C10H7BrClFN2OS/c1-2-17-10-14-8-4(9(16)15-10)3-5(12)6(11)7(8)13/h3H,2H2,1H3,(H,14,15,16)
InChIKeyFJVLPQVPTNXXIX-UHFFFAOYSA-N
MW337.60 g/mol
LogP3.59
Rot. Bonds2

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

7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one (PubChem CID 166165372) has the molecular formula C10H7BrClFN2OS and a molecular weight of 337.60 g/mol. Its IUPAC name is 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one
PubChem CID166165372
Molecular FormulaC10H7BrClFN2OS
Molecular Weight337.60 g/mol
Exact Mass335.91
IUPAC Name7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one
SMILESCCSc1nc2c(F)c(Br)c(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C10H7BrClFN2OS/c1-2-17-10-14-8-4(9(16)15-10)3-5(12)6(11)7(8)13/h3H,2H2,1H3,(H,14,15,16)
InChIKeyFJVLPQVPTNXXIX-UHFFFAOYSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 53.59
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-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one (CID 166165372) is 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one is CCSc1nc2c(F)c(Br)c(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one?
The InChIKey is FJVLPQVPTNXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2OS/c1-2-17-10-14-8-4(9(16)15-10)3-5(12)6(11)7(8)13/h3H,2H2,1H3,(H,14,15,16).
What are the key properties of 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one?
7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one has a molecular weight of 337.60 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-2-ethylsulfanyl-8-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 166165372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).