2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one

C21H20N4O4S — CID 16571726

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O4S/c1-4-25-20(26)14-7-5-6-8-16(14)22-21(25)30-12-18-23-19(24-29-18)15-10-9-13(27-2)11-17(15)28-3/h5-11H,4,12H2,1-3H3
InChIKeyPSAZHXJPTMUSCG-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.78
Rot. Bonds7

About 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one (PubChem CID 16571726) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
PubChem CID16571726
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O4S/c1-4-25-20(26)14-7-5-6-8-16(14)22-21(25)30-12-18-23-19(24-29-18)15-10-9-13(27-2)11-17(15)28-3/h5-11H,4,12H2,1-3H3
InChIKeyPSAZHXJPTMUSCG-UHFFFAOYSA-N
XLogP3.78
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one (CID 16571726) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one is CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
The InChIKey is PSAZHXJPTMUSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-25-20(26)14-7-5-6-8-16(14)22-21(25)30-12-18-23-19(24-29-18)15-10-9-13(27-2)11-17(15)28-3/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one has a molecular weight of 424.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 16571726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).