2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid

C15H9BrN2O2S — CID 114788766

IUPAC2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2ncc3ccccc3n2)ccc1Br
InChIInChI=1S/C15H9BrN2O2S/c16-12-6-5-10(7-11(12)14(19)20)21-15-17-8-9-3-1-2-4-13(9)18-15/h1-8H,(H,19,20)
InChIKeyDJSOAYOUYHWKJL-UHFFFAOYSA-N
MW361.22 g/mol
LogP4.24
Rot. Bonds3

About 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid

2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid (PubChem CID 114788766) has the molecular formula C15H9BrN2O2S and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
PubChem CID114788766
Molecular FormulaC15H9BrN2O2S
Molecular Weight361.22 g/mol
Exact Mass359.96
IUPAC Name2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2ncc3ccccc3n2)ccc1Br
InChIInChI=1S/C15H9BrN2O2S/c16-12-6-5-10(7-11(12)14(19)20)21-15-17-8-9-3-1-2-4-13(9)18-15/h1-8H,(H,19,20)
InChIKeyDJSOAYOUYHWKJL-UHFFFAOYSA-N
XLogP4.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788767
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
2-bromo-5-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474969
2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107282668
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid
CID 114788764
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-bromo-5-(3-ethyltriazol-4-yl)sulfanylbenzoic acid
CID 114222672
5-methyl-2-quinazolin-2-yloxybenzoic acid
CID 114789657
5-chloro-2-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114920104
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid (CID 114788766) is 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid is O=C(O)c1cc(Sc2ncc3ccccc3n2)ccc1Br.
What is the InChIKey of 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid?
The InChIKey is DJSOAYOUYHWKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O2S/c16-12-6-5-10(7-11(12)14(19)20)21-15-17-8-9-3-1-2-4-13(9)18-15/h1-8H,(H,19,20).
What are the key properties of 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid?
2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid has a molecular weight of 361.22 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 114788766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).