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

C33H29N4O6S- — CID 158154942

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

3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane (PubChem CID 158154942) has the molecular formula C33H29N4O6S- and a molecular weight of 609.68 g/mol. Its IUPAC name is 3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane.

Molecular Properties

• Compound Name: 3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane
• PubChem CID: 158154942
• Molecular Formula: C33H29N4O6S-
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.18
• IUPAC Name: 3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane
• SMILES: C.CCc1cc2c(=O)n(CC(=O)c3cccc(OC)c3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1
• InChI: InChI=1S/C32H26N4O6S.CH4/c1-3-23-16-26-29(38)35(18-27(37)21-7-6-8-22(15-21)41-2)32(40)36(30(26)43-23)17-19-11-13-20(14-12-19)24-9-4-5-10-25(24)28-33-31(39)42-34-28;/h4-16H,3,17-18H2,1-2H3,(H,33,34,39);1H4/p-1
• InChIKey: FVOHHOUGEXARJL-UHFFFAOYSA-M
• XLogP: 5.15
• TPSA: 132.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	5.15
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-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane?

The IUPAC name of 3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane (CID 158154942) is 3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane.

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

The canonical SMILES for 3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane is C.CCc1cc2c(=O)n(CC(=O)c3cccc(OC)c3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc([O-])n4)cc3)c2s1.

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

The InChIKey is FVOHHOUGEXARJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26N4O6S.CH4/c1-3-23-16-26-29(38)35(18-27(37)21-7-6-8-22(15-21)41-2)32(40)36(30(26)43-23)17-19-11-13-20(14-12-19)24-9-4-5-10-25(24)28-33-31(39)42-34-28;/h4-16H,3,17-18H2,1-2H3,(H,33,34,39);1H4/p-1.

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

3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane has a molecular weight of 609.68 g/mol, XLogP of 5.15, 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-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane is sourced from PubChem (CID 158154942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).