2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one

C21H17ClN4O2S — CID 43075255

IUPAC2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc(Cc3ccccc3)no2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-2-10-26-20(27)16-12-15(22)8-9-17(16)23-21(26)29-13-19-24-18(25-28-19)11-14-6-4-3-5-7-14/h2-9,12H,1,10-11,13H2
InChIKeyIMLNPBUBGGDJTD-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.50
Rot. Bonds7

About 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one (PubChem CID 43075255) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
PubChem CID43075255
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc(Cc3ccccc3)no2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-2-10-26-20(27)16-12-15(22)8-9-17(16)23-21(26)29-13-19-24-18(25-28-19)11-14-6-4-3-5-7-14/h2-9,12H,1,10-11,13H2
InChIKeyIMLNPBUBGGDJTD-UHFFFAOYSA-N
XLogP4.50
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691773
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 36562784
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 131704085
7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 39522079
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-chloroquinazolin-4-one
CID 38873237
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one (CID 43075255) is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2nc(Cc3ccccc3)no2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one?
The InChIKey is IMLNPBUBGGDJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-2-10-26-20(27)16-12-15(22)8-9-17(16)23-21(26)29-13-19-24-18(25-28-19)11-14-6-4-3-5-7-14/h2-9,12H,1,10-11,13H2.
What are the key properties of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one?
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one has a molecular weight of 424.91 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 43075255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).