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

C25H19FN2O3S2 — CID 90226313

IUPAC3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C25H19FN2O3S2/c1-16-6-8-19(9-7-16)33(29,30)28-14-22(20-4-3-5-23(26)24(20)31-2)21-12-18(13-27-25(21)28)17-10-11-32-15-17/h3-15H,1-2H3
InChIKeyZUYDWNZEMDWRIP-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.12
Rot. Bonds5

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

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226313) has the molecular formula C25H19FN2O3S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226313
Molecular FormulaC25H19FN2O3S2
Molecular Weight478.57 g/mol
Exact Mass478.08
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12
InChIInChI=1S/C25H19FN2O3S2/c1-16-6-8-19(9-7-16)33(29,30)28-14-22(20-4-3-5-23(26)24(20)31-2)21-12-18(13-27-25(21)28)17-10-11-32-15-17/h3-15H,1-2H3
InChIKeyZUYDWNZEMDWRIP-UHFFFAOYSA-N
XLogP6.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226313) is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is ZUYDWNZEMDWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S2/c1-16-6-8-19(9-7-16)33(29,30)28-14-22(20-4-3-5-23(26)24(20)31-2)21-12-18(13-27-25(21)28)17-10-11-32-15-17/h3-15H,1-2H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 478.57 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).