1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

C23H22N4O4S — CID 50798816

About 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 50798816) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 50798816
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• SMILES: CCOc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1
• InChI: InChI=1S/C23H22N4O4S/c1-3-30-19-8-4-16(5-9-19)25-23(29)26-17-6-10-20(11-7-17)32-14-18-13-22(28)27-21(24-18)12-15(2)31-27/h4-13H,3,14H2,1-2H3,(H2,25,26,29)
• InChIKey: GLYSOERMPUTGFB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 97.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (CID 50798816) is 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is CCOc1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The InChIKey is GLYSOERMPUTGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-30-19-8-4-16(5-9-19)25-23(29)26-17-6-10-20(11-7-17)32-14-18-13-22(28)27-21(24-18)12-15(2)31-27/h4-13H,3,14H2,1-2H3,(H2,25,26,29).

What are the key properties of 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 450.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 50798816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).