2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one

C23H16N4O2S — CID 135519433

IUPAC2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1[nH]c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H16N4O2S/c28-21-16-10-4-6-12-18(16)24-20(26-21)14-30-23-25-19-13-7-5-11-17(19)22(29)27(23)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,26,28)
InChIKeyHZNVFYDCJDUDIE-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.91
Rot. Bonds4

About 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one

2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 135519433) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID135519433
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1[nH]c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H16N4O2S/c28-21-16-10-4-6-12-18(16)24-20(26-21)14-30-23-25-19-13-7-5-11-17(19)22(29)27(23)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,26,28)
InChIKeyHZNVFYDCJDUDIE-UHFFFAOYSA-N
XLogP3.91
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylsulfanyl]-3-(4-phenoxyphenyl)quinazolin-4-one
CID 166337978
2-[(2,6-difluorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1041923
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
2-[[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3508697
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one (CID 135519433) is 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one is O=c1[nH]c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is HZNVFYDCJDUDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-21-16-10-4-6-12-18(16)24-20(26-21)14-30-23-25-19-13-7-5-11-17(19)22(29)27(23)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,26,28).
What are the key properties of 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one?
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 412.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 135519433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).