4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid

C13H7BrN2O2S2 — CID 115382265

IUPAC4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncnc2sccc12
InChIInChI=1S/C13H7BrN2O2S2/c14-7-1-2-8(13(17)18)10(5-7)20-12-9-3-4-19-11(9)15-6-16-12/h1-6H,(H,17,18)
InChIKeyHYPIIINPYVEUPZ-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.30
Rot. Bonds3

About 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid

4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid (PubChem CID 115382265) has the molecular formula C13H7BrN2O2S2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
PubChem CID115382265
Molecular FormulaC13H7BrN2O2S2
Molecular Weight367.25 g/mol
Exact Mass365.91
IUPAC Name4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncnc2sccc12
InChIInChI=1S/C13H7BrN2O2S2/c14-7-1-2-8(13(17)18)10(5-7)20-12-9-3-4-19-11(9)15-6-16-12/h1-6H,(H,17,18)
InChIKeyHYPIIINPYVEUPZ-UHFFFAOYSA-N
XLogP4.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
CID 115382337
2-thieno[2,3-d]pyrimidin-4-ylsulfanylpyridine-4-carboxylic acid
CID 60726195
thieno[2,3-d]pyrimidin-4-ylsulfanylformic acid
CID 121352873
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
2-methyl-3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoic acid
CID 64914745
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
CID 107672534
4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
CID 9110657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid (CID 115382265) is 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid is O=C(O)c1ccc(Br)cc1Sc1ncnc2sccc12.
What is the InChIKey of 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
The InChIKey is HYPIIINPYVEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O2S2/c14-7-1-2-8(13(17)18)10(5-7)20-12-9-3-4-19-11(9)15-6-16-12/h1-6H,(H,17,18).
What are the key properties of 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid?
4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid has a molecular weight of 367.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 115382265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).