2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid

C15H9ClN2O2S — CID 114788767

IUPAC2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2ncc3ccccc3n2)ccc1Cl
InChIInChI=1S/C15H9ClN2O2S/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)
InChIKeyFKLQKLATXXBTMV-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.13
Rot. Bonds3

About 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid

2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid (PubChem CID 114788767) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
PubChem CID114788767
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2ncc3ccccc3n2)ccc1Cl
InChIInChI=1S/C15H9ClN2O2S/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)
InChIKeyFKLQKLATXXBTMV-UHFFFAOYSA-N
XLogP4.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788766
5-chloro-2-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114920104
2-chloro-5-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]benzoic acid
CID 114570716
2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid
CID 114788764
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
5-chloro-6-naphthalen-2-ylsulfanylpyridine-3-carboxylic acid
CID 43519129
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
3-chloronaphthalene-2-carboxylic acid;hydrochloride
CID 69376423
5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid
CID 105369012
2-chloro-5-furo[3,2-c]pyridin-4-ylsulfanylbenzoic acid
CID 106535045

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid?
The IUPAC name of 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid (CID 114788767) is 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid is O=C(O)c1cc(Sc2ncc3ccccc3n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid?
The InChIKey is FKLQKLATXXBTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/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-chloro-5-quinazolin-2-ylsulfanylbenzoic acid?
2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid has a molecular weight of 316.77 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 114788767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).