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

C25H19FN2O3S2 — CID 90398746

IUPAC3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12
InChIInChI=1S/C25H19FN2O3S2/c1-16-6-8-18(9-7-16)33(29,30)28-14-21(20-4-3-5-22(26)24(20)31-2)23-19(10-12-27-25(23)28)17-11-13-32-15-17/h3-15H,1-2H3
InChIKeyPLPXWRATIBRXAV-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.12
Rot. Bonds5

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

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90398746) 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-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90398746
Molecular FormulaC25H19FN2O3S2
Molecular Weight478.57 g/mol
Exact Mass478.08
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12
InChIInChI=1S/C25H19FN2O3S2/c1-16-6-8-18(9-7-16)33(29,30)28-14-21(20-4-3-5-22(26)24(20)31-2)23-19(10-12-27-25(23)28)17-11-13-32-15-17/h3-15H,1-2H3
InChIKeyPLPXWRATIBRXAV-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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Related Compounds

3-(2,4-dimethoxyphenyl)-4-(thiophen-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 74766530
2-(1,1-dioxido-3,6-dihydro-2H-thiopyran-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118897376
US9796708, Example 334
CID 118897395
US9796708, Example 642
CID 139208116
3-(6-Methoxy-3-pyridyl)-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-4-amine
CID 72711833
US11491158, Cmpd 60
CID 138707685
US9796708, Example 348
CID 90421585
1-[(4-Methoxyphenyl)methyl]-6-(4-pyridyl)-3-(3-thienyl)pyrrolo[2,3-b]pyridine
CID 170855460
3-[3-fluoro-4-(methyloxy)phenyl]-1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 57871070
1-[(4-Methylphenyl)sulfonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 59700087
3-[3,5-difluoro-4-(methyloxy)phenyl]-1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 68936758
3-(3-Fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
CID 70322075

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90398746) is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is PLPXWRATIBRXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S2/c1-16-6-8-18(9-7-16)33(29,30)28-14-21(20-4-3-5-22(26)24(20)31-2)23-19(10-12-27-25(23)28)17-11-13-32-15-17/h3-15H,1-2H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-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-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).