ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate

C23H24N4O4S — CID 137237886

About ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate

ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate (PubChem CID 137237886) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate
• PubChem CID: 137237886
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate
• SMILES: CCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccccc2OCC(=O)OCC)C(=O)N1
• InChI: InChI=1S/C23H24N4O4S/c1-3-13-32-23-25-22(29)20-15-9-5-7-11-17(15)24-21(27(20)26-23)16-10-6-8-12-18(16)31-14-19(28)30-4-2/h5-12,21H,3-4,13-14H2,1-2H3,(H,25,26,29)/t21-/m1/s1
• InChIKey: WGUDBJAZDOSMPN-OAQYLSRUSA-N
• XLogP: 1.91
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate (CID 137237886) is ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate is CCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccccc2OCC(=O)OCC)C(=O)N1.

What is the InChIKey of ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate?

The InChIKey is WGUDBJAZDOSMPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-13-32-23-25-22(29)20-15-9-5-7-11-17(15)24-21(27(20)26-23)16-10-6-8-12-18(16)31-14-19(28)30-4-2/h5-12,21H,3-4,13-14H2,1-2H3,(H,25,26,29)/t21-/m1/s1.

What are the key properties of ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate?

ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate has a molecular weight of 452.54 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(6R)-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetate is sourced from PubChem (CID 137237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).