2-benzylsulfanyl-3-phenylquinazolin-4-one

C21H16N2OS — CID 806148

IUPAC2-benzylsulfanyl-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-20-18-13-7-8-14-19(18)22-21(23(20)17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKeySTGAQMVRGXPRKM-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.68
Rot. Bonds4

About 2-benzylsulfanyl-3-phenylquinazolin-4-one

2-benzylsulfanyl-3-phenylquinazolin-4-one (PubChem CID 806148) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-phenylquinazolin-4-one
PubChem CID806148
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name2-benzylsulfanyl-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-20-18-13-7-8-14-19(18)22-21(23(20)17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2
InChIKeySTGAQMVRGXPRKM-UHFFFAOYSA-N
XLogP4.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-phenylquinazolin-4-one (CID 806148) is 2-benzylsulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-3-phenylquinazolin-4-one?
The InChIKey is STGAQMVRGXPRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c24-20-18-13-7-8-14-19(18)22-21(23(20)17-11-5-2-6-12-17)25-15-16-9-3-1-4-10-16/h1-14H,15H2.
What are the key properties of 2-benzylsulfanyl-3-phenylquinazolin-4-one?
2-benzylsulfanyl-3-phenylquinazolin-4-one has a molecular weight of 344.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 806148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).