3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one

C23H23FN4O5S — CID 139306714

About 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one

3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one (PubChem CID 139306714) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
• PubChem CID: 139306714
• Molecular Formula: C23H23FN4O5S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.14
• IUPAC Name: 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
• SMILES: CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ncc(F)cn4)cccc32)ccc1OC
• InChI: InChI=1S/C23H23FN4O5S/c1-4-33-20-10-14(8-9-19(20)32-2)18(13-34(3,30)31)28-17-7-5-6-16(21(17)27-23(28)29)22-25-11-15(24)12-26-22/h5-12,18H,4,13H2,1-3H3,(H,27,29)
• InChIKey: NFIJBOXXXMAIHT-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one (CID 139306714) is 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ncc(F)cn4)cccc32)ccc1OC.

What is the InChIKey of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one?

The InChIKey is NFIJBOXXXMAIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-4-33-20-10-14(8-9-19(20)32-2)18(13-34(3,30)31)28-17-7-5-6-16(21(17)27-23(28)29)22-25-11-15(24)12-26-22/h5-12,18H,4,13H2,1-3H3,(H,27,29).

What are the key properties of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one?

3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one has a molecular weight of 486.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 139306714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).