3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C16H14FN3O2S — CID 53366598

IUPAC3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)n2N)cc1F
InChIInChI=1S/C16H14FN3O2S/c1-22-14-7-6-10(8-12(14)17)9-23-16-19-13-5-3-2-4-11(13)15(21)20(16)18/h2-8H,9,18H2,1H3
InChIKeyHNIYWAQJMPDBDY-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.55
Rot. Bonds4

About 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 53366598) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID53366598
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)n2N)cc1F
InChIInChI=1S/C16H14FN3O2S/c1-22-14-7-6-10(8-12(14)17)9-23-16-19-13-5-3-2-4-11(13)15(21)20(16)18/h2-8H,9,18H2,1H3
InChIKeyHNIYWAQJMPDBDY-UHFFFAOYSA-N
XLogP2.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 53366598) is 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(CSc2nc3ccccc3c(=O)n2N)cc1F.
What is the InChIKey of 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is HNIYWAQJMPDBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-22-14-7-6-10(8-12(14)17)9-23-16-19-13-5-3-2-4-11(13)15(21)20(16)18/h2-8H,9,18H2,1H3.
What are the key properties of 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 331.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53366598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).