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

C26H22N2O4S2 — CID 90226374

IUPAC3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1
InChIInChI=1S/C26H22N2O4S2/c1-17-4-7-20(8-5-17)34(29,30)28-15-23(22-9-6-19(31-2)14-24(22)32-3)25-21(10-12-27-26(25)28)18-11-13-33-16-18/h4-16H,1-3H3
InChIKeyRIZUWZBWKUPFPU-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.99
Rot. Bonds6

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

3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226374) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226374
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1
InChIInChI=1S/C26H22N2O4S2/c1-17-4-7-20(8-5-17)34(29,30)28-15-23(22-9-6-19(31-2)14-24(22)32-3)25-21(10-12-27-26(25)28)18-11-13-33-16-18/h4-16H,1-3H3
InChIKeyRIZUWZBWKUPFPU-UHFFFAOYSA-N
XLogP5.99
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226374) is 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is RIZUWZBWKUPFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-17-4-7-20(8-5-17)34(29,30)28-15-23(22-9-6-19(31-2)14-24(22)32-3)25-21(10-12-27-26(25)28)18-11-13-33-16-18/h4-16H,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 490.61 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).