3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one

C25H26FN3O6S — CID 156838395

About 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one

3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one (PubChem CID 156838395) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one
• PubChem CID: 156838395
• Molecular Formula: C25H26FN3O6S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one
• SMILES: CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cc(OC)ccc4F)ccc32)ccc1OC
• InChI: InChI=1S/C25H26FN3O6S/c1-5-35-24-23(34-3)11-9-19(27-24)22(14-36(4,31)32)29-21-10-6-15(12-20(21)28-25(29)30)17-13-16(33-2)7-8-18(17)26/h6-13,22H,5,14H2,1-4H3,(H,28,30)/t22-/m1/s1
• InChIKey: DUHBAFVYRZQZBO-JOCHJYFZSA-N
• XLogP: 3.58
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one?

The IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one (CID 156838395) is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one?

The canonical SMILES for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cc(OC)ccc4F)ccc32)ccc1OC.

What is the InChIKey of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one?

The InChIKey is DUHBAFVYRZQZBO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-5-35-24-23(34-3)11-9-19(27-24)22(14-36(4,31)32)29-21-10-6-15(12-20(21)28-25(29)30)17-13-16(33-2)7-8-18(17)26/h6-13,22H,5,14H2,1-4H3,(H,28,30)/t22-/m1/s1.

What are the key properties of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one?

3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one has a molecular weight of 515.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 156838395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).