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

C24H17FN2O2S2 — CID 90398732

IUPAC3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1
InChIInChI=1S/C24H17FN2O2S2/c1-16-6-8-18(9-7-16)31(28,29)27-14-21(20-4-2-3-5-22(20)25)23-19(10-12-26-24(23)27)17-11-13-30-15-17/h2-15H,1H3
InChIKeyYSFGBYOCKFXBHV-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.12
Rot. Bonds4

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

3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90398732) has the molecular formula C24H17FN2O2S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90398732
Molecular FormulaC24H17FN2O2S2
Molecular Weight448.54 g/mol
Exact Mass448.07
IUPAC Name3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1
InChIInChI=1S/C24H17FN2O2S2/c1-16-6-8-18(9-7-16)31(28,29)27-14-21(20-4-2-3-5-22(20)25)23-19(10-12-26-24(23)27)17-11-13-30-15-17/h2-15H,1H3
InChIKeyYSFGBYOCKFXBHV-UHFFFAOYSA-N
XLogP6.12
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90398732) is 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is YSFGBYOCKFXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O2S2/c1-16-6-8-18(9-7-16)31(28,29)27-14-21(20-4-2-3-5-22(20)25)23-19(10-12-26-24(23)27)17-11-13-30-15-17/h2-15H,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 448.54 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90398732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).