3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C32H25N4O6S- — CID 59351778

About 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59351778) has the molecular formula C32H25N4O6S- and a molecular weight of 593.64 g/mol. Its IUPAC name is 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 59351778
• Molecular Formula: C32H25N4O6S-
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.15
• IUPAC Name: 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCc1cc2c(=O)n(CC(=O)c3ccccc3OC)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1
• InChI: InChI=1S/C32H26N4O6S/c1-3-21-16-25-29(38)35(18-26(37)24-10-6-7-11-27(24)41-2)32(40)36(30(25)43-21)17-19-12-14-20(15-13-19)22-8-4-5-9-23(22)28-33-31(39)42-34-28/h4-16H,3,17-18H2,1-2H3,(H,33,34,39)/p-1
• InChIKey: PSAYRRIZNJDJPE-UHFFFAOYSA-M
• XLogP: 4.52
• TPSA: 132.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The IUPAC name of 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59351778) is 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

What is the SMILES notation for 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The canonical SMILES for 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCc1cc2c(=O)n(CC(=O)c3ccccc3OC)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1.

What is the InChIKey of 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The InChIKey is PSAYRRIZNJDJPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26N4O6S/c1-3-21-16-25-29(38)35(18-26(37)24-10-6-7-11-27(24)41-2)32(40)36(30(25)43-21)17-19-12-14-20(15-13-19)22-8-4-5-9-23(22)28-33-31(39)42-34-28/h4-16H,3,17-18H2,1-2H3,(H,33,34,39)/p-1.

What are the key properties of 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 593.64 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[6-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59351778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).