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

C25H19ClN2O3S2 — CID 90226139

IUPAC3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cl)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12
InChIInChI=1S/C25H19ClN2O3S2/c1-16-3-6-19(7-4-16)33(29,30)28-14-22(21-8-5-18(26)13-23(21)31-2)24-20(9-11-27-25(24)28)17-10-12-32-15-17/h3-15H,1-2H3
InChIKeyPPBZLPPXEGKLMI-UHFFFAOYSA-N
MW495.03 g/mol
LogP6.64
Rot. Bonds5

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

3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226139) has the molecular formula C25H19ClN2O3S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226139
Molecular FormulaC25H19ClN2O3S2
Molecular Weight495.03 g/mol
Exact Mass494.05
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cl)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12
InChIInChI=1S/C25H19ClN2O3S2/c1-16-3-6-19(7-4-16)33(29,30)28-14-22(21-8-5-18(26)13-23(21)31-2)24-20(9-11-27-25(24)28)17-10-12-32-15-17/h3-15H,1-2H3
InChIKeyPPBZLPPXEGKLMI-UHFFFAOYSA-N
XLogP6.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226139) is 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1cc(Cl)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is PPBZLPPXEGKLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3S2/c1-16-3-6-19(7-4-16)33(29,30)28-14-22(21-8-5-18(26)13-23(21)31-2)24-20(9-11-27-25(24)28)17-10-12-32-15-17/h3-15H,1-2H3.
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 495.03 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).