5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile

C21H19N3O4S — CID 166337030

IUPAC5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(Cn2c(=O)[nH]c3ccc(OC4CCOC4)cc3c2=O)cc1C#N
InChIInChI=1S/C21H19N3O4S/c1-29-19-5-2-13(8-14(19)10-22)11-24-20(25)17-9-15(28-16-6-7-27-12-16)3-4-18(17)23-21(24)26/h2-5,8-9,16H,6-7,11-12H2,1H3,(H,23,26)
InChIKeyPFSJRSKKGVQISO-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.50
Rot. Bonds5

About 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile

5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile (PubChem CID 166337030) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile
PubChem CID166337030
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(Cn2c(=O)[nH]c3ccc(OC4CCOC4)cc3c2=O)cc1C#N
InChIInChI=1S/C21H19N3O4S/c1-29-19-5-2-13(8-14(19)10-22)11-24-20(25)17-9-15(28-16-6-7-27-12-16)3-4-18(17)23-21(24)26/h2-5,8-9,16H,6-7,11-12H2,1H3,(H,23,26)
InChIKeyPFSJRSKKGVQISO-UHFFFAOYSA-N
XLogP2.50
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile?
The IUPAC name of 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile (CID 166337030) is 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile?
The canonical SMILES for 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile is CSc1ccc(Cn2c(=O)[nH]c3ccc(OC4CCOC4)cc3c2=O)cc1C#N.
What is the InChIKey of 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile?
The InChIKey is PFSJRSKKGVQISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-29-19-5-2-13(8-14(19)10-22)11-24-20(25)17-9-15(28-16-6-7-27-12-16)3-4-18(17)23-21(24)26/h2-5,8-9,16H,6-7,11-12H2,1H3,(H,23,26).
What are the key properties of 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile?
5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile has a molecular weight of 409.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dioxo-6-(oxolan-3-yloxy)-1H-quinazolin-3-yl]methyl]-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 166337030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).