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

C25H27N3O5S — CID 156838574

IUPAC3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C)ccc32)ccc1OC
InChIInChI=1S/C25H27N3O5S/c1-5-33-24-23(32-3)13-11-19(26-24)22(15-34(4,30)31)28-21-12-10-17(14-20(21)27-25(28)29)18-9-7-6-8-16(18)2/h6-14,22H,5,15H2,1-4H3,(H,27,29)/t22-/m1/s1
InChIKeyYFCVHVOUYXHCHI-JOCHJYFZSA-N
MW481.57 g/mol
LogP3.74
Rot. Bonds8

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

3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one (PubChem CID 156838574) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
PubChem CID156838574
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C)ccc32)ccc1OC
InChIInChI=1S/C25H27N3O5S/c1-5-33-24-23(32-3)13-11-19(26-24)22(15-34(4,30)31)28-21-12-10-17(14-20(21)27-25(28)29)18-9-7-6-8-16(18)2/h6-14,22H,5,15H2,1-4H3,(H,27,29)/t22-/m1/s1
InChIKeyYFCVHVOUYXHCHI-JOCHJYFZSA-N
XLogP3.74
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylphenyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one (CID 156838574) is 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C)ccc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one?
The InChIKey is YFCVHVOUYXHCHI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-5-33-24-23(32-3)13-11-19(26-24)22(15-34(4,30)31)28-21-12-10-17(14-20(21)27-25(28)29)18-9-7-6-8-16(18)2/h6-14,22H,5,15H2,1-4H3,(H,27,29)/t22-/m1/s1.
What are the key properties of 3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one?
3-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one has a molecular weight of 481.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylphenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 156838574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).