4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid

C15H9BrN2O2S — CID 62406737

IUPAC4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C15H9BrN2O2S/c16-9-5-7-10(8-6-9)21-14-11-3-1-2-4-12(11)17-13(18-14)15(19)20/h1-8H,(H,19,20)
InChIKeyWUKCDYLDRJZCPP-UHFFFAOYSA-N
MW361.22 g/mol
LogP4.24
Rot. Bonds3

About 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid

4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid (PubChem CID 62406737) has the molecular formula C15H9BrN2O2S and a molecular weight of 361.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid
PubChem CID62406737
Molecular FormulaC15H9BrN2O2S
Molecular Weight361.22 g/mol
Exact Mass359.96
IUPAC Name4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(Sc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C15H9BrN2O2S/c16-9-5-7-10(8-6-9)21-14-11-3-1-2-4-12(11)17-13(18-14)15(19)20/h1-8H,(H,19,20)
InChIKeyWUKCDYLDRJZCPP-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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid (CID 62406737) is 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid is O=C(O)c1nc(Sc2ccc(Br)cc2)c2ccccc2n1.
What is the InChIKey of 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid?
The InChIKey is WUKCDYLDRJZCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O2S/c16-9-5-7-10(8-6-9)21-14-11-3-1-2-4-12(11)17-13(18-14)15(19)20/h1-8H,(H,19,20).
What are the key properties of 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid?
4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic 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 4-(4-bromophenyl)sulfanylquinazoline-2-carboxylic acid is sourced from PubChem (CID 62406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).