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

C25H26FN3O6S — CID 156838539

IUPAC3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(OC)c4F)ccc32)ccc1OC
InChIInChI=1S/C25H26FN3O6S/c1-5-35-24-22(34-3)12-10-17(27-24)20(14-36(4,31)32)29-19-11-9-15(13-18(19)28-25(29)30)16-7-6-8-21(33-2)23(16)26/h6-13,20H,5,14H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyXBWSVLPOVOEIKY-HXUWFJFHSA-N
MW515.56 g/mol
LogP3.58
Rot. Bonds9

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

3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one (PubChem CID 156838539) 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-3-methoxyphenyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one
PubChem CID156838539
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(OC)c4F)ccc32)ccc1OC
InChIInChI=1S/C25H26FN3O6S/c1-5-35-24-22(34-3)12-10-17(27-24)20(14-36(4,31)32)29-19-11-9-15(13-18(19)28-25(29)30)16-7-6-8-21(33-2)23(16)26/h6-13,20H,5,14H2,1-4H3,(H,28,30)/t20-/m1/s1
InChIKeyXBWSVLPOVOEIKY-HXUWFJFHSA-N
XLogP3.58
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one (CID 156838539) is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-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-3-methoxyphenyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(OC)c4F)ccc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one?
The InChIKey is XBWSVLPOVOEIKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-5-35-24-22(34-3)12-10-17(27-24)20(14-36(4,31)32)29-19-11-9-15(13-18(19)28-25(29)30)16-7-6-8-21(33-2)23(16)26/h6-13,20H,5,14H2,1-4H3,(H,28,30)/t20-/m1/s1.
What are the key properties of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-methoxyphenyl)-1H-benzimidazol-2-one?
3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-fluoro-3-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-3-methoxyphenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 156838539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).