3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one

C15H15N3O2S — CID 122272666

IUPAC3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC2CC1CS2
InChIInChI=1S/C15H15N3O2S/c19-14(18-6-11-5-10(18)8-21-11)7-17-9-16-13-4-2-1-3-12(13)15(17)20/h1-4,9-11H,5-8H2
InChIKeyOGBSPOKTBFNPNM-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.11
Rot. Bonds2

About 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one

3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one (PubChem CID 122272666) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
PubChem CID122272666
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC2CC1CS2
InChIInChI=1S/C15H15N3O2S/c19-14(18-6-11-5-10(18)8-21-11)7-17-9-16-13-4-2-1-3-12(13)15(17)20/h1-4,9-11H,5-8H2
InChIKeyOGBSPOKTBFNPNM-UHFFFAOYSA-N
XLogP1.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-oxo-2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]quinazolin-4-one
CID 122329221
3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
2-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]isoindole-1,3-dione
CID 122272798
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-[5-[2-(1,4-dimethylpyrazol-5-yl)acetyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-oxoethyl]quinazolin-4-one
CID 166384901
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536
3-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]quinazolin-4-one
CID 16674918
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 41112764
(1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one
CID 154808766
(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979644

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one (CID 122272666) is 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CC2CC1CS2.
What is the InChIKey of 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one?
The InChIKey is OGBSPOKTBFNPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-14(18-6-11-5-10(18)8-21-11)7-17-9-16-13-4-2-1-3-12(13)15(17)20/h1-4,9-11H,5-8H2.
What are the key properties of 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one?
3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one has a molecular weight of 301.37 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 122272666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).