3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one

C23H16N4OS — CID 1340660

IUPAC3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C23H16N4OS/c28-23-18-11-5-7-13-20(18)26-21(27(23)16-8-2-1-3-9-16)14-29-22-17-10-4-6-12-19(17)24-15-25-22/h1-13,15H,14H2
InChIKeyFTRLTOOHHPUAFV-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.62
Rot. Bonds4

About 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one

3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 1340660) has the molecular formula C23H16N4OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one
PubChem CID1340660
Molecular FormulaC23H16N4OS
Molecular Weight396.48 g/mol
Exact Mass396.10
IUPAC Name3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C23H16N4OS/c28-23-18-11-5-7-13-20(18)26-21(27(23)16-8-2-1-3-9-16)14-29-22-17-10-4-6-12-19(17)24-15-25-22/h1-13,15H,14H2
InChIKeyFTRLTOOHHPUAFV-UHFFFAOYSA-N
XLogP4.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one (CID 1340660) is 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is FTRLTOOHHPUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4OS/c28-23-18-11-5-7-13-20(18)26-21(27(23)16-8-2-1-3-9-16)14-29-22-17-10-4-6-12-19(17)24-15-25-22/h1-13,15H,14H2.
What are the key properties of 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one?
3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 396.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(quinazolin-4-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 1340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).