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

C23H20N4O5S — CID 92896257

IUPAC7-[[(2R)-oxolan-2-yl]methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2nc(-c4ccccc4)no2)n1C[C@H]1CCCO1)OCO3
InChIInChI=1S/C23H20N4O5S/c28-22-16-9-18-19(31-13-30-18)10-17(16)24-23(27(22)11-15-7-4-8-29-15)33-12-20-25-21(26-32-20)14-5-2-1-3-6-14/h1-3,5-6,9-10,15H,4,7-8,11-13H2/t15-/m1/s1
InChIKeyNXBYRTCFVFBQSE-OAHLLOKOSA-N
MW464.50 g/mol
LogP3.65
Rot. Bonds6

About 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

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 (PubChem CID 92896257) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(2R)-oxolan-2-yl]methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID92896257
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name7-[[(2R)-oxolan-2-yl]methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2nc(-c4ccccc4)no2)n1C[C@H]1CCCO1)OCO3
InChIInChI=1S/C23H20N4O5S/c28-22-16-9-18-19(31-13-30-18)10-17(16)24-23(27(22)11-15-7-4-8-29-15)33-12-20-25-21(26-32-20)14-5-2-1-3-6-14/h1-3,5-6,9-10,15H,4,7-8,11-13H2/t15-/m1/s1
InChIKeyNXBYRTCFVFBQSE-OAHLLOKOSA-N
XLogP3.65
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
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-methyl-6-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498677
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-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386634
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119
6-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498678
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
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-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2cc3c(cc2nc(SCc2nc(-c4ccccc4)no2)n1C[C@H]1CCCO1)OCO3.
What is the InChIKey of 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?
The InChIKey is NXBYRTCFVFBQSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-22-16-9-18-19(31-13-30-18)10-17(16)24-23(27(22)11-15-7-4-8-29-15)33-12-20-25-21(26-32-20)14-5-2-1-3-6-14/h1-3,5-6,9-10,15H,4,7-8,11-13H2/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92896257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).