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

C24H15Cl2FN2O2S2 — CID 118967691

IUPAC3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3Cl)c3cc(-c4ccsc4)cnc32)cc1
InChIInChI=1S/C24H15Cl2FN2O2S2/c1-14-2-4-17(5-3-14)33(30,31)29-12-20(18-6-7-21(27)23(26)22(18)25)19-10-16(11-28-24(19)29)15-8-9-32-13-15/h2-13H,1H3
InChIKeyBRAUVBWDDLVUBV-UHFFFAOYSA-N
MW517.43 g/mol
LogP7.42
Rot. Bonds4

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

3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 118967691) has the molecular formula C24H15Cl2FN2O2S2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID118967691
Molecular FormulaC24H15Cl2FN2O2S2
Molecular Weight517.43 g/mol
Exact Mass515.99
IUPAC Name3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3Cl)c3cc(-c4ccsc4)cnc32)cc1
InChIInChI=1S/C24H15Cl2FN2O2S2/c1-14-2-4-17(5-3-14)33(30,31)29-12-20(18-6-7-21(27)23(26)22(18)25)19-10-16(11-28-24(19)29)15-8-9-32-13-15/h2-13H,1H3
InChIKeyBRAUVBWDDLVUBV-UHFFFAOYSA-N
XLogP7.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 118967691) is 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3Cl)c3cc(-c4ccsc4)cnc32)cc1.
What is the InChIKey of 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is BRAUVBWDDLVUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2FN2O2S2/c1-14-2-4-17(5-3-14)33(30,31)29-12-20(18-6-7-21(27)23(26)22(18)25)19-10-16(11-28-24(19)29)15-8-9-32-13-15/h2-13H,1H3.
What are the key properties of 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 517.43 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118967691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).