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

C21H17ClN4O2S — CID 39522079

IUPAC7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-3-9-26-20(27)16-8-7-15(22)11-17(16)23-21(26)29-12-18-24-19(25-28-18)14-6-4-5-13(2)10-14/h3-8,10-11H,1,9,12H2,2H3
InChIKeyTXSFDZVJPUWBHX-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.89
Rot. Bonds6

About 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 39522079) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID39522079
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-3-9-26-20(27)16-8-7-15(22)11-17(16)23-21(26)29-12-18-24-19(25-28-18)14-6-4-5-13(2)10-14/h3-8,10-11H,1,9,12H2,2H3
InChIKeyTXSFDZVJPUWBHX-UHFFFAOYSA-N
XLogP4.89
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.89
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

7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 50829451
7-chloro-3-(2-methoxyethyl)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 27361464
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
CID 16504673
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39064805
2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 4787349
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243115
3-methyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 30850370
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 36562784

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 39522079) is 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is TXSFDZVJPUWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-3-9-26-20(27)16-8-7-15(22)11-17(16)23-21(26)29-12-18-24-19(25-28-18)14-6-4-5-13(2)10-14/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 424.91 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 39522079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).