5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C25H18ClFN2O3S2 — CID 90226385

IUPAC5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(Cl)s3)cc12
InChIInChI=1S/C25H18ClFN2O3S2/c1-15-6-8-17(9-7-15)34(30,31)29-14-20(18-4-3-5-21(27)24(18)32-2)19-12-16(13-28-25(19)29)22-10-11-23(26)33-22/h3-14H,1-2H3
InChIKeyXZTXQXNGVYROEB-UHFFFAOYSA-N
MW513.02 g/mol
LogP6.78
Rot. Bonds5

About 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226385) has the molecular formula C25H18ClFN2O3S2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226385
Molecular FormulaC25H18ClFN2O3S2
Molecular Weight513.02 g/mol
Exact Mass512.04
IUPAC Name5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(Cl)s3)cc12
InChIInChI=1S/C25H18ClFN2O3S2/c1-15-6-8-17(9-7-15)34(30,31)29-14-20(18-4-3-5-21(27)24(18)32-2)19-12-16(13-28-25(19)29)22-10-11-23(26)33-22/h3-14H,1-2H3
InChIKeyXZTXQXNGVYROEB-UHFFFAOYSA-N
XLogP6.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.02
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226385) is 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(Cl)s3)cc12.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is XZTXQXNGVYROEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O3S2/c1-15-6-8-17(9-7-15)34(30,31)29-14-20(18-4-3-5-21(27)24(18)32-2)19-12-16(13-28-25(19)29)22-10-11-23(26)33-22/h3-14H,1-2H3.
What are the key properties of 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 513.02 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).