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

C31H37FN2O2S2 — CID 144647082

IUPACethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(C)c3)c3cc(-c4ccsc4)cnc32)cc1
InChIInChI=1S/C25H19FN2O2S2.3C2H6/c1-16-3-6-21(7-4-16)32(29,30)28-14-23(18-5-8-24(26)17(2)11-18)22-12-20(13-27-25(22)28)19-9-10-31-15-19;3*1-2/h3-15H,1-2H3;3*1-2H3
InChIKeyDHQUQEBTBFUXRR-UHFFFAOYSA-N
MW552.78 g/mol
LogP9.50
Rot. Bonds4

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

ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 144647082) has the molecular formula C31H37FN2O2S2 and a molecular weight of 552.78 g/mol. Its IUPAC name is ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nameethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID144647082
Molecular FormulaC31H37FN2O2S2
Molecular Weight552.78 g/mol
Exact Mass552.23
IUPAC Nameethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCC.CC.CC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(C)c3)c3cc(-c4ccsc4)cnc32)cc1
InChIInChI=1S/C25H19FN2O2S2.3C2H6/c1-16-3-6-21(7-4-16)32(29,30)28-14-23(18-5-8-24(26)17(2)11-18)22-12-20(13-27-25(22)28)19-9-10-31-15-19;3*1-2/h3-15H,1-2H3;3*1-2H3
InChIKeyDHQUQEBTBFUXRR-UHFFFAOYSA-N
XLogP9.50
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.78
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 144647082) is ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is CC.CC.CC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(C)c3)c3cc(-c4ccsc4)cnc32)cc1.
What is the InChIKey of ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is DHQUQEBTBFUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O2S2.3C2H6/c1-16-3-6-21(7-4-16)32(29,30)28-14-23(18-5-8-24(26)17(2)11-18)22-12-20(13-27-25(22)28)19-9-10-31-15-19;3*1-2/h3-15H,1-2H3;3*1-2H3.
What are the key properties of ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine?
ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 552.78 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144647082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).