4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid

C11H6BrIN2O2S — CID 115382258

IUPAC4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncncc1I
InChIInChI=1S/C11H6BrIN2O2S/c12-6-1-2-7(11(16)17)9(3-6)18-10-8(13)4-14-5-15-10/h1-5H,(H,16,17)
InChIKeyKVUCFRJKNCBUAB-UHFFFAOYSA-N
MW437.06 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid

4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid (PubChem CID 115382258) has the molecular formula C11H6BrIN2O2S and a molecular weight of 437.06 g/mol. Its IUPAC name is 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
PubChem CID115382258
Molecular FormulaC11H6BrIN2O2S
Molecular Weight437.06 g/mol
Exact Mass435.84
IUPAC Name4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncncc1I
InChIInChI=1S/C11H6BrIN2O2S/c12-6-1-2-7(11(16)17)9(3-6)18-10-8(13)4-14-5-15-10/h1-5H,(H,16,17)
InChIKeyKVUCFRJKNCBUAB-UHFFFAOYSA-N
XLogP3.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.06
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
CID 115382265
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
CID 115382337
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 115382285
4-(2,4-difluorophenyl)sulfanyl-5-iodopyrimidine
CID 66320757
2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 66340086
4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 115382335
4-(2-chlorophenyl)sulfanyl-5-iodopyrimidine
CID 66318492

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid (CID 115382258) is 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid is O=C(O)c1ccc(Br)cc1Sc1ncncc1I.
What is the InChIKey of 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid?
The InChIKey is KVUCFRJKNCBUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrIN2O2S/c12-6-1-2-7(11(16)17)9(3-6)18-10-8(13)4-14-5-15-10/h1-5H,(H,16,17).
What are the key properties of 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid?
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid has a molecular weight of 437.06 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 115382258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).