2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile

C16H10FN3S — CID 103912204

IUPAC2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ncnc3ccccc23)c1F
InChIInChI=1S/C16H10FN3S/c17-15-11(8-18)4-3-5-12(15)9-21-16-13-6-1-2-7-14(13)19-10-20-16/h1-7,10H,9H2
InChIKeyANNODVVSJGBKMD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.93
Rot. Bonds3

About 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile

2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile (PubChem CID 103912204) has the molecular formula C16H10FN3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
PubChem CID103912204
Molecular FormulaC16H10FN3S
Molecular Weight295.34 g/mol
Exact Mass295.06
IUPAC Name2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ncnc3ccccc23)c1F
InChIInChI=1S/C16H10FN3S/c17-15-11(8-18)4-3-5-12(15)9-21-16-13-6-1-2-7-14(13)19-10-20-16/h1-7,10H,9H2
InChIKeyANNODVVSJGBKMD-UHFFFAOYSA-N
XLogP3.93
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile (CID 103912204) is 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSc2ncnc3ccccc23)c1F.
What is the InChIKey of 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile?
The InChIKey is ANNODVVSJGBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3S/c17-15-11(8-18)4-3-5-12(15)9-21-16-13-6-1-2-7-14(13)19-10-20-16/h1-7,10H,9H2.
What are the key properties of 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile?
2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 103912204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).