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

C27H31N3O5S — CID 175389273

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

1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one (PubChem CID 175389273) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one
• PubChem CID: 175389273
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one
• SMILES: CCOc1nc(C(CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4ccccc4CC)ccc32)ccc1OC
• InChI: InChI=1S/C27H31N3O5S/c1-6-18-10-8-9-11-20(18)19-12-14-22-23(16-19)29(3)27(31)30(22)24(17-36(5,32)33)21-13-15-25(34-4)26(28-21)35-7-2/h8-16,24H,6-7,17H2,1-5H3
• InChIKey: LIFQLXZUYAJPJM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 92.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one?

The IUPAC name of 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one (CID 175389273) is 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one.

What is the SMILES notation for 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one?

The canonical SMILES for 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one is CCOc1nc(C(CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4ccccc4CC)ccc32)ccc1OC.

What is the InChIKey of 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one?

The InChIKey is LIFQLXZUYAJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-6-18-10-8-9-11-20(18)19-12-14-22-23(16-19)29(3)27(31)30(22)24(17-36(5,32)33)21-13-15-25(34-4)26(28-21)35-7-2/h8-16,24H,6-7,17H2,1-5H3.

What are the key properties of 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one?

1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one has a molecular weight of 509.63 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 175389273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).