7-bromo-6-methylsulfanyl-3H-quinazolin-4-one

C9H7BrN2OS — CID 135745151

IUPAC7-bromo-6-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1cc2c(=O)[nH]cnc2cc1Br
InChIInChI=1S/C9H7BrN2OS/c1-14-8-2-5-7(3-6(8)10)11-4-12-9(5)13/h2-4H,1H3,(H,11,12,13)
InChIKeyPSSNMYMUUQBTLH-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.41
Rot. Bonds1

About 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one

7-bromo-6-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 135745151) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-methylsulfanyl-3H-quinazolin-4-one
PubChem CID135745151
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name7-bromo-6-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1cc2c(=O)[nH]cnc2cc1Br
InChIInChI=1S/C9H7BrN2OS/c1-14-8-2-5-7(3-6(8)10)11-4-12-9(5)13/h2-4H,1H3,(H,11,12,13)
InChIKeyPSSNMYMUUQBTLH-UHFFFAOYSA-N
XLogP2.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one (CID 135745151) is 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one is CSc1cc2c(=O)[nH]cnc2cc1Br.
What is the InChIKey of 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is PSSNMYMUUQBTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-14-8-2-5-7(3-6(8)10)11-4-12-9(5)13/h2-4H,1H3,(H,11,12,13).
What are the key properties of 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one?
7-bromo-6-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 271.14 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135745151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).