7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

C22H20N4O5S — CID 50829451

IUPAC7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C22H20N4O5S/c1-13-4-3-5-14(8-13)20-24-19(31-25-20)11-32-22-23-16-10-18-17(29-12-30-18)9-15(16)21(27)26(22)6-7-28-2/h3-5,8-10H,6-7,11-12H2,1-2H3
InChIKeyZTFVRSSUQRRTEJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.42
Rot. Bonds7

About 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 50829451) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID50829451
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCOCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C22H20N4O5S/c1-13-4-3-5-14(8-13)20-24-19(31-25-20)11-32-22-23-16-10-18-17(29-12-30-18)9-15(16)21(27)26(22)6-7-28-2/h3-5,8-10H,6-7,11-12H2,1-2H3
InChIKeyZTFVRSSUQRRTEJ-UHFFFAOYSA-N
XLogP3.42
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one with MolForge

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Related Compounds

6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(3-methoxypropyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 50829455
7-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386634
7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386643
7-[[(2R)-oxolan-2-yl]methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 92896257
6-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498680
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498678
7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 39522079
7-chloro-3-(2-methoxyethyl)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 27361464
6-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498667
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethylquinazolin-4-one
CID 86997511

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 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) is 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is COCCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is ZTFVRSSUQRRTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-13-4-3-5-14(8-13)20-24-19(31-25-20)11-32-22-23-16-10-18-17(29-12-30-18)9-15(16)21(27)26(22)6-7-28-2/h3-5,8-10H,6-7,11-12H2,1-2H3.
What are the key properties of 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 452.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-6-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 50829451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).