2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile

C31H24FN3O4S — CID 59351491

About 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile

2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 59351491) has the molecular formula C31H24FN3O4S and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
• PubChem CID: 59351491
• Molecular Formula: C31H24FN3O4S
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
• SMILES: CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3F)c2s1
• InChI: InChI=1S/C31H24FN3O4S/c1-3-24-15-26-29(37)34(18-28(36)19-10-12-23(39-2)13-11-19)31(38)35(30(26)40-24)17-22-9-8-20(14-27(22)32)25-7-5-4-6-21(25)16-33/h4-15H,3,17-18H2,1-2H3
• InChIKey: LBUQLSQJKHCJLS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile (CID 59351491) is 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile.

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

The canonical SMILES for 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile is CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3F)c2s1.

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

The InChIKey is LBUQLSQJKHCJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O4S/c1-3-24-15-26-29(37)34(18-28(36)19-10-12-23(39-2)13-11-19)31(38)35(30(26)40-24)17-22-9-8-20(14-27(22)32)25-7-5-4-6-21(25)16-33/h4-15H,3,17-18H2,1-2H3.

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

2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 553.62 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 59351491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).