4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid

C15H13BrN2O2S — CID 115382337

IUPAC4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncnc2c1CCCC2
InChIInChI=1S/C15H13BrN2O2S/c16-9-5-6-11(15(19)20)13(7-9)21-14-10-3-1-2-4-12(10)17-8-18-14/h5-8H,1-4H2,(H,19,20)
InChIKeyZVUBGOYZHUMBAT-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.97
Rot. Bonds3

About 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid

4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid (PubChem CID 115382337) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
PubChem CID115382337
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncnc2c1CCCC2
InChIInChI=1S/C15H13BrN2O2S/c16-9-5-6-11(15(19)20)13(7-9)21-14-10-3-1-2-4-12(10)17-8-18-14/h5-8H,1-4H2,(H,19,20)
InChIKeyZVUBGOYZHUMBAT-UHFFFAOYSA-N
XLogP3.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)benzoic acid
CID 62833147
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
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-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 115382285
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylsulfanyl)aniline
CID 55121366
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
CID 115382289
2-fluoro-4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)benzoic acid
CID 107793542
4-bromo-2-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 115382335
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid (CID 115382337) is 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Br)cc1Sc1ncnc2c1CCCC2.
What is the InChIKey of 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid?
The InChIKey is ZVUBGOYZHUMBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-9-5-6-11(15(19)20)13(7-9)21-14-10-3-1-2-4-12(10)17-8-18-14/h5-8H,1-4H2,(H,19,20).
What are the key properties of 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid?
4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115382337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).