6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C32H25FN4O6S — CID 135876074

About 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 135876074) has the molecular formula C32H25FN4O6S and a molecular weight of 612.64 g/mol. Its IUPAC name is 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 135876074
• Molecular Formula: C32H25FN4O6S
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.15
• IUPAC Name: 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3F)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c2s1
• InChI: InChI=1S/C32H25FN4O6S/c1-3-21-15-25-29(39)36(17-27(38)24-13-12-20(42-2)14-26(24)33)32(41)37(30(25)44-21)16-18-8-10-19(11-9-18)22-6-4-5-7-23(22)28-34-31(40)43-35-28/h4-15H,3,16-17H2,1-2H3,(H,34,35,40)
• InChIKey: GFFNNVTXYHZMSR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 129.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 135876074) is 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3F)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c2s1.

What is the InChIKey of 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is GFFNNVTXYHZMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O6S/c1-3-21-15-25-29(39)36(17-27(38)24-13-12-20(42-2)14-26(24)33)32(41)37(30(25)44-21)16-18-8-10-19(11-9-18)22-6-4-5-7-23(22)28-34-31(40)43-35-28/h4-15H,3,16-17H2,1-2H3,(H,34,35,40).

What are the key properties of 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 612.64 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 135876074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).