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

C24H16ClFN2O2S2 — CID 90226311

IUPAC3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccsc4)cnc32)cc1
InChIInChI=1S/C24H16ClFN2O2S2/c1-15-5-7-18(8-6-15)32(29,30)28-13-21(19-3-2-4-22(26)23(19)25)20-11-17(12-27-24(20)28)16-9-10-31-14-16/h2-14H,1H3
InChIKeyXZOCMJSCWQMPNU-UHFFFAOYSA-N
MW482.99 g/mol
LogP6.77
Rot. Bonds4

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

3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226311) has the molecular formula C24H16ClFN2O2S2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226311
Molecular FormulaC24H16ClFN2O2S2
Molecular Weight482.99 g/mol
Exact Mass482.03
IUPAC Name3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccsc4)cnc32)cc1
InChIInChI=1S/C24H16ClFN2O2S2/c1-15-5-7-18(8-6-15)32(29,30)28-13-21(19-3-2-4-22(26)23(19)25)20-11-17(12-27-24(20)28)16-9-10-31-14-16/h2-14H,1H3
InChIKeyXZOCMJSCWQMPNU-UHFFFAOYSA-N
XLogP6.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226311) is 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4ccsc4)cnc32)cc1.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is XZOCMJSCWQMPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S2/c1-15-5-7-18(8-6-15)32(29,30)28-13-21(19-3-2-4-22(26)23(19)25)20-11-17(12-27-24(20)28)16-9-10-31-14-16/h2-14H,1H3.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 482.99 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).