1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one

C26H30N4O6S — CID 156838430

IUPAC1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(CCOC)c3cc(-c4ccccn4)ccc32)ccc1OC
InChIInChI=1S/C26H30N4O6S/c1-5-36-25-24(35-3)12-10-20(28-25)23(17-37(4,32)33)30-21-11-9-18(19-8-6-7-13-27-19)16-22(21)29(26(30)31)14-15-34-2/h6-13,16,23H,5,14-15,17H2,1-4H3/t23-/m1/s1
InChIKeyITOQERDNUPBSJF-HSZRJFAPSA-N
MW526.62 g/mol
LogP2.95
Rot. Bonds11

About 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one

1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one (PubChem CID 156838430) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one
PubChem CID156838430
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(CCOC)c3cc(-c4ccccn4)ccc32)ccc1OC
InChIInChI=1S/C26H30N4O6S/c1-5-36-25-24(35-3)12-10-20(28-25)23(17-37(4,32)33)30-21-11-9-18(19-8-6-7-13-27-19)16-22(21)29(26(30)31)14-15-34-2/h6-13,16,23H,5,14-15,17H2,1-4H3/t23-/m1/s1
InChIKeyITOQERDNUPBSJF-HSZRJFAPSA-N
XLogP2.95
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one (CID 156838430) is 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(CCOC)c3cc(-c4ccccn4)ccc32)ccc1OC.
What is the InChIKey of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one?
The InChIKey is ITOQERDNUPBSJF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-5-36-25-24(35-3)12-10-20(28-25)23(17-37(4,32)33)30-21-11-9-18(19-8-6-7-13-27-19)16-22(21)29(26(30)31)14-15-34-2/h6-13,16,23H,5,14-15,17H2,1-4H3/t23-/m1/s1.
What are the key properties of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one?
1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one has a molecular weight of 526.62 g/mol, XLogP of 2.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-(2-methoxyethyl)-5-pyridin-2-ylbenzimidazol-2-one is sourced from PubChem (CID 156838430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).