1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone

C16H11FN2OS — CID 60895654

IUPAC1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ncnc3ccccc23)c(F)c1
InChIInChI=1S/C16H11FN2OS/c1-10(20)11-6-7-15(13(17)8-11)21-16-12-4-2-3-5-14(12)18-9-19-16/h2-9H,1H3
InChIKeyGLOXXIMQQAVIRL-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.12
Rot. Bonds3

About 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone

1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone (PubChem CID 60895654) has the molecular formula C16H11FN2OS and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone
PubChem CID60895654
Molecular FormulaC16H11FN2OS
Molecular Weight298.34 g/mol
Exact Mass298.06
IUPAC Name1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ncnc3ccccc23)c(F)c1
InChIInChI=1S/C16H11FN2OS/c1-10(20)11-6-7-15(13(17)8-11)21-16-12-4-2-3-5-14(12)18-9-19-16/h2-9H,1H3
InChIKeyGLOXXIMQQAVIRL-UHFFFAOYSA-N
XLogP4.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanol
CID 63835579
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
5-fluoro-4-methyl-2-quinazolin-4-ylsulfanylaniline
CID 103591367
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229
(1S)-1-(2-fluoro-6-quinazolin-4-ylsulfanylphenyl)ethanol
CID 78951779
2-quinazolin-4-ylsulfanylphenol
CID 62026320
5-amino-2-quinazolin-4-ylsulfanylbenzamide
CID 61306689
(2R)-N-(3-acetylphenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2362911
5-methyl-2-quinazolin-4-ylsulfanylaniline
CID 60894209
6-fluoro-4-(2-fluorophenyl)sulfanylquinazoline
CID 133424999
1-(3-chloro-4-quinazolin-4-ylsulfanylphenyl)ethanol
CID 63835578
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylethanone
CID 2595063

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone (CID 60895654) is 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(Sc2ncnc3ccccc23)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone?
The InChIKey is GLOXXIMQQAVIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2OS/c1-10(20)11-6-7-15(13(17)8-11)21-16-12-4-2-3-5-14(12)18-9-19-16/h2-9H,1H3.
What are the key properties of 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone?
1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone has a molecular weight of 298.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-quinazolin-4-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 60895654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).