2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid

C11H9BrN2O2S — CID 15084547

IUPAC2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid
SMILESCc1nc2ccc(Br)cc2c(=S)n1CC(=O)O
InChIInChI=1S/C11H9BrN2O2S/c1-6-13-9-3-2-7(12)4-8(9)11(17)14(6)5-10(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyLARLAUGZGQSGQF-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.92
Rot. Bonds2

About 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid

2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid (PubChem CID 15084547) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid
PubChem CID15084547
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid
SMILESCc1nc2ccc(Br)cc2c(=S)n1CC(=O)O
InChIInChI=1S/C11H9BrN2O2S/c1-6-13-9-3-2-7(12)4-8(9)11(17)14(6)5-10(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyLARLAUGZGQSGQF-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid?
The IUPAC name of 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid (CID 15084547) is 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid is Cc1nc2ccc(Br)cc2c(=S)n1CC(=O)O.
What is the InChIKey of 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid?
The InChIKey is LARLAUGZGQSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-6-13-9-3-2-7(12)4-8(9)11(17)14(6)5-10(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid?
2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid has a molecular weight of 313.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methyl-4-sulfanylidenequinazolin-3-yl)acetic acid is sourced from PubChem (CID 15084547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).