3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine

C25H20N2O3S2 — CID 90226259

IUPAC3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C25H20N2O3S2/c1-17-7-9-20(10-8-17)32(28,29)27-15-23(21-5-3-4-6-24(21)30-2)22-13-19(14-26-25(22)27)18-11-12-31-16-18/h3-16H,1-2H3
InChIKeyYAKFDRLNMRISSO-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.99
Rot. Bonds5

About 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine

3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226259) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226259
Molecular FormulaC25H20N2O3S2
Molecular Weight460.58 g/mol
Exact Mass460.09
IUPAC Name3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C25H20N2O3S2/c1-17-7-9-20(10-8-17)32(28,29)27-15-23(21-5-3-4-6-24(21)30-2)22-13-19(14-26-25(22)27)18-11-12-31-16-18/h3-16H,1-2H3
InChIKeyYAKFDRLNMRISSO-UHFFFAOYSA-N
XLogP5.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226259) is 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.
What is the InChIKey of 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is YAKFDRLNMRISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S2/c1-17-7-9-20(10-8-17)32(28,29)27-15-23(21-5-3-4-6-24(21)30-2)22-13-19(14-26-25(22)27)18-11-12-31-16-18/h3-16H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 460.58 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).