5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C22H22FN3OS — CID 166798656

IUPAC5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCSNC1CCc2nc[nH]c(=O)c2C1Cc1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C22H22FN3OS/c1-28-26-19-9-10-20-21(22(27)25-13-24-20)17(19)12-14-7-8-18(23)16(11-14)15-5-3-2-4-6-15/h2-8,11,13,17,19,26H,9-10,12H2,1H3,(H,24,25,27)
InChIKeyOOYYGECTNXTHRD-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.08
Rot. Bonds5

About 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 166798656) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID166798656
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCSNC1CCc2nc[nH]c(=O)c2C1Cc1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C22H22FN3OS/c1-28-26-19-9-10-20-21(22(27)25-13-24-20)17(19)12-14-7-8-18(23)16(11-14)15-5-3-2-4-6-15/h2-8,11,13,17,19,26H,9-10,12H2,1H3,(H,24,25,27)
InChIKeyOOYYGECTNXTHRD-UHFFFAOYSA-N
XLogP4.08
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-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 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 166798656) is 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CSNC1CCc2nc[nH]c(=O)c2C1Cc1ccc(F)c(-c2ccccc2)c1.
What is the InChIKey of 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is OOYYGECTNXTHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c1-28-26-19-9-10-20-21(22(27)25-13-24-20)17(19)12-14-7-8-18(23)16(11-14)15-5-3-2-4-6-15/h2-8,11,13,17,19,26H,9-10,12H2,1H3,(H,24,25,27).
What are the key properties of 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 395.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 166798656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).