3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one

C25H20N4O2S — CID 2215914

IUPAC3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1CCc1ccccc1
InChIInChI=1S/C25H20N4O2S/c30-24-20-13-7-8-14-21(20)26-25(29(24)16-15-18-9-3-1-4-10-18)32-17-22-27-28-23(31-22)19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKeyBYRSVXURIKUANX-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.98
Rot. Bonds7

About 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one

3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 2215914) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID2215914
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1CCc1ccccc1
InChIInChI=1S/C25H20N4O2S/c30-24-20-13-7-8-14-21(20)26-25(29(24)16-15-18-9-3-1-4-10-18)32-17-22-27-28-23(31-22)19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKeyBYRSVXURIKUANX-UHFFFAOYSA-N
XLogP4.98
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 2215914) is 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is BYRSVXURIKUANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-24-20-13-7-8-14-21(20)26-25(29(24)16-15-18-9-3-1-4-10-18)32-17-22-27-28-23(31-22)19-11-5-2-6-12-19/h1-14H,15-17H2.
What are the key properties of 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 440.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2215914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).