3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C16H14FN3O2S — CID 53490279

IUPAC3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cccc(CSc2nc3cc(F)ccc3c(=O)n2N)c1
InChIInChI=1S/C16H14FN3O2S/c1-22-12-4-2-3-10(7-12)9-23-16-19-14-8-11(17)5-6-13(14)15(21)20(16)18/h2-8H,9,18H2,1H3
InChIKeyPDMZHGKMDQXMKS-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.55
Rot. Bonds4

About 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 53490279) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID53490279
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cccc(CSc2nc3cc(F)ccc3c(=O)n2N)c1
InChIInChI=1S/C16H14FN3O2S/c1-22-12-4-2-3-10(7-12)9-23-16-19-14-8-11(17)5-6-13(14)15(21)20(16)18/h2-8H,9,18H2,1H3
InChIKeyPDMZHGKMDQXMKS-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

Analyze 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 53490279) is 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1cccc(CSc2nc3cc(F)ccc3c(=O)n2N)c1.
What is the InChIKey of 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PDMZHGKMDQXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-22-12-4-2-3-10(7-12)9-23-16-19-14-8-11(17)5-6-13(14)15(21)20(16)18/h2-8H,9,18H2,1H3.
What are the key properties of 3-amino-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-amino-7-fluoro-2-[(3-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-7-fluoro-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53490279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).