5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid

C15H9FN2O2S — CID 63673173

IUPAC5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(F)ccc1Sc1ncnc2ccccc12
InChIInChI=1S/C15H9FN2O2S/c16-9-5-6-13(11(7-9)15(19)20)21-14-10-3-1-2-4-12(10)17-8-18-14/h1-8H,(H,19,20)
InChIKeyMSGKIUQIMKRNIS-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.62
Rot. Bonds3

About 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid

5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid (PubChem CID 63673173) has the molecular formula C15H9FN2O2S and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid
PubChem CID63673173
Molecular FormulaC15H9FN2O2S
Molecular Weight300.31 g/mol
Exact Mass300.04
IUPAC Name5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(F)ccc1Sc1ncnc2ccccc12
InChIInChI=1S/C15H9FN2O2S/c16-9-5-6-13(11(7-9)15(19)20)21-14-10-3-1-2-4-12(10)17-8-18-14/h1-8H,(H,19,20)
InChIKeyMSGKIUQIMKRNIS-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
3-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584473
4-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584474
3-[[2-[[6-Fluoro-2-(4-fluorophenyl)-4-quinazolinyl]thio]-1-oxoethyl]amino]benzoic acid
CID 1167955
1-(4-Fluorophenyl)-2-quinazolin-4-ylsulfanylethanone
CID 2595063
3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
CID 64584498
2-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584354
4-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
CID 118724371
1-Quinazolin-4-ylsulfanylcyclobutane-1-carboxylic acid
CID 127041545
Phenyl(quinazolin-4-ylsulfanyl)acetic acid
CID 3405903
2-Phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
CID 13438722
Methyl 2-(6-ethyl-5-fluoropyrimidin-4-yl)sulfanylbenzoate
CID 67285697

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid?
The IUPAC name of 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid (CID 63673173) is 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid is O=C(O)c1cc(F)ccc1Sc1ncnc2ccccc12.
What is the InChIKey of 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid?
The InChIKey is MSGKIUQIMKRNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2S/c16-9-5-6-13(11(7-9)15(19)20)21-14-10-3-1-2-4-12(10)17-8-18-14/h1-8H,(H,19,20).
What are the key properties of 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid?
5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-quinazolin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 63673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).