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

C26H28FN3O6S — CID 156838550

IUPAC1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)ccc4OC)ccc32)ccc1OC
InChIInChI=1S/C26H28FN3O6S/c1-6-36-25-24(35-4)12-9-19(28-25)22(15-37(5,32)33)30-20-10-7-16(13-21(20)29(2)26(30)31)18-14-17(27)8-11-23(18)34-3/h7-14,22H,6,15H2,1-5H3/t22-/m1/s1
InChIKeyXRXQXWLPGVHGAK-JOCHJYFZSA-N
MW529.59 g/mol
LogP3.59
Rot. Bonds9

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

1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one (PubChem CID 156838550) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one
PubChem CID156838550
Molecular FormulaC26H28FN3O6S
Molecular Weight529.59 g/mol
Exact Mass529.17
IUPAC Name1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)ccc4OC)ccc32)ccc1OC
InChIInChI=1S/C26H28FN3O6S/c1-6-36-25-24(35-4)12-9-19(28-25)22(15-37(5,32)33)30-20-10-7-16(13-21(20)29(2)26(30)31)18-14-17(27)8-11-23(18)34-3/h7-14,22H,6,15H2,1-5H3/t22-/m1/s1
InChIKeyXRXQXWLPGVHGAK-JOCHJYFZSA-N
XLogP3.59
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one (CID 156838550) is 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)ccc4OC)ccc32)ccc1OC.
What is the InChIKey of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one?
The InChIKey is XRXQXWLPGVHGAK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-6-36-25-24(35-4)12-9-19(28-25)22(15-37(5,32)33)30-20-10-7-16(13-21(20)29(2)26(30)31)18-14-17(27)8-11-23(18)34-3/h7-14,22H,6,15H2,1-5H3/t22-/m1/s1.
What are the key properties of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one?
1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one has a molecular weight of 529.59 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 156838550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).