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

C25H20N2O3S2 — CID 90226306

IUPAC4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1ccnc2c1c(-c1ccsc1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20N2O3S2/c1-17-7-9-19(10-8-17)32(28,29)27-15-22(18-12-14-31-16-18)24-21(11-13-26-25(24)27)20-5-3-4-6-23(20)30-2/h3-16H,1-2H3
InChIKeyFFKHOFPTOFQUND-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.99
Rot. Bonds5

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

4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226306) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226306
Molecular FormulaC25H20N2O3S2
Molecular Weight460.58 g/mol
Exact Mass460.09
IUPAC Name4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1-c1ccnc2c1c(-c1ccsc1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H20N2O3S2/c1-17-7-9-19(10-8-17)32(28,29)27-15-22(18-12-14-31-16-18)24-21(11-13-26-25(24)27)20-5-3-4-6-23(20)30-2/h3-16H,1-2H3
InChIKeyFFKHOFPTOFQUND-UHFFFAOYSA-N
XLogP5.99
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226306) is 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1ccccc1-c1ccnc2c1c(-c1ccsc1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is FFKHOFPTOFQUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S2/c1-17-7-9-19(10-8-17)32(28,29)27-15-22(18-12-14-31-16-18)24-21(11-13-26-25(24)27)20-5-3-4-6-23(20)30-2/h3-16H,1-2H3.
What are the key properties of 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine?
4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 460.58 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).