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

C20H15ClN4O2S — CID 36562784

IUPAC2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2noc(-c3ccc(Cl)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C20H15ClN4O2S/c1-2-11-25-19(26)15-5-3-4-6-16(15)22-20(25)28-12-17-23-18(27-24-17)13-7-9-14(21)10-8-13/h2-10H,1,11-12H2
InChIKeyHZGXOSDOLHPLGV-UHFFFAOYSA-N
MW410.89 g/mol
LogP4.58
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 36562784) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID36562784
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2noc(-c3ccc(Cl)cc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C20H15ClN4O2S/c1-2-11-25-19(26)15-5-3-4-6-16(15)22-20(25)28-12-17-23-18(27-24-17)13-7-9-14(21)10-8-13/h2-10H,1,11-12H2
InChIKeyHZGXOSDOLHPLGV-UHFFFAOYSA-N
XLogP4.58
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.58
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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
5,6-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78827210
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 4787349
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35499397
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 41361138

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 36562784) is 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2noc(-c3ccc(Cl)cc3)n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is HZGXOSDOLHPLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-2-11-25-19(26)15-5-3-4-6-16(15)22-20(25)28-12-17-23-18(27-24-17)13-7-9-14(21)10-8-13/h2-10H,1,11-12H2.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 410.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 36562784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).