3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one

C24H24FN3O5S — CID 138734032

IUPAC3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ncccc4F)ccc32)ccc1OC
InChIInChI=1S/C24H24FN3O5S/c1-4-33-22-13-15(8-10-21(22)32-2)20(14-34(3,30)31)28-19-9-7-16(12-18(19)27-24(28)29)23-17(25)6-5-11-26-23/h5-13,20H,4,14H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyIXZBYISOVNPQAZ-HXUWFJFHSA-N
MW485.54 g/mol
LogP3.57
Rot. Bonds8

About 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one (PubChem CID 138734032) has the molecular formula C24H24FN3O5S and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
PubChem CID138734032
Molecular FormulaC24H24FN3O5S
Molecular Weight485.54 g/mol
Exact Mass485.14
IUPAC Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ncccc4F)ccc32)ccc1OC
InChIInChI=1S/C24H24FN3O5S/c1-4-33-22-13-15(8-10-21(22)32-2)20(14-34(3,30)31)28-19-9-7-16(12-18(19)27-24(28)29)23-17(25)6-5-11-26-23/h5-13,20H,4,14H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyIXZBYISOVNPQAZ-HXUWFJFHSA-N
XLogP3.57
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one (CID 138734032) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ncccc4F)ccc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one?
The InChIKey is IXZBYISOVNPQAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FN3O5S/c1-4-33-22-13-15(8-10-21(22)32-2)20(14-34(3,30)31)28-19-9-7-16(12-18(19)27-24(28)29)23-17(25)6-5-11-26-23/h5-13,20H,4,14H2,1-3H3,(H,27,29)/t20-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one?
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one has a molecular weight of 485.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 138734032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).