methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate

C23H16N4O5S — CID 53101029

About methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate

methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate (PubChem CID 53101029) has the molecular formula C23H16N4O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate
• PubChem CID: 53101029
• Molecular Formula: C23H16N4O5S
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.08
• IUPAC Name: methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1c(=O)c2ccccc2n(Cc2nc(-c3cccs3)no2)c1=O
• InChI: InChI=1S/C23H16N4O5S/c1-31-22(29)15-8-3-5-10-17(15)27-21(28)14-7-2-4-9-16(14)26(23(27)30)13-19-24-20(25-32-19)18-11-6-12-33-18/h2-12H,13H2,1H3
• InChIKey: KFAFYSFWCGYNSO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 109.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate?

The IUPAC name of methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate (CID 53101029) is methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate.

What is the SMILES notation for methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate?

The canonical SMILES for methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate is COC(=O)c1ccccc1-n1c(=O)c2ccccc2n(Cc2nc(-c3cccs3)no2)c1=O.

What is the InChIKey of methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate?

The InChIKey is KFAFYSFWCGYNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5S/c1-31-22(29)15-8-3-5-10-17(15)27-21(28)14-7-2-4-9-16(14)26(23(27)30)13-19-24-20(25-32-19)18-11-6-12-33-18/h2-12H,13H2,1H3.

What are the key properties of methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate?

methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate has a molecular weight of 460.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,4-dioxo-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-3-yl]benzoate is sourced from PubChem (CID 53101029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).