3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one

C27H31N3O5S — CID 138710064

IUPAC3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)cnc32)ccc1OC
InChIInChI=1S/C27H31N3O5S/c1-6-35-25-14-18(11-12-24(25)34-4)23(16-36(5,32)33)30-26-22(29-27(30)31)13-19(15-28-26)21-10-8-7-9-20(21)17(2)3/h7-15,17,23H,6,16H2,1-5H3,(H,29,31)
InChIKeyBSBNKOJPUXVCQK-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.56
Rot. Bonds9

About 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one

3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one (PubChem CID 138710064) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
PubChem CID138710064
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)cnc32)ccc1OC
InChIInChI=1S/C27H31N3O5S/c1-6-35-25-14-18(11-12-24(25)34-4)23(16-36(5,32)33)30-26-22(29-27(30)31)13-19(15-28-26)21-10-8-7-9-20(21)17(2)3/h7-15,17,23H,6,16H2,1-5H3,(H,29,31)
InChIKeyBSBNKOJPUXVCQK-UHFFFAOYSA-N
XLogP4.56
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one (CID 138710064) is 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)cnc32)ccc1OC.
What is the InChIKey of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is BSBNKOJPUXVCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-6-35-25-14-18(11-12-24(25)34-4)23(16-36(5,32)33)30-26-22(29-27(30)31)13-19(15-28-26)21-10-8-7-9-20(21)17(2)3/h7-15,17,23H,6,16H2,1-5H3,(H,29,31).
What are the key properties of 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one?
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 509.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 138710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).