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

C27H31N3O5S — CID 175389273

IUPAC1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one
SMILESCCOc1nc(C(CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4ccccc4CC)ccc32)ccc1OC
InChIInChI=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
InChIKeyLIFQLXZUYAJPJM-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.01
Rot. Bonds9

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 Name1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one
PubChem CID175389273
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name1-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(2-ethylphenyl)-3-methylbenzimidazol-2-one
SMILESCCOc1nc(C(CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4ccccc4CC)ccc32)ccc1OC
InChIInChI=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
InChIKeyLIFQLXZUYAJPJM-UHFFFAOYSA-N
XLogP4.01
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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).