3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine

C25H21N3O4S2 — CID 90226310

IUPAC3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)n1
InChIInChI=1S/C25H21N3O4S2/c1-16-4-6-18(7-5-16)34(29,30)28-14-21(20-8-9-22(31-2)27-25(20)32-3)23-19(10-12-26-24(23)28)17-11-13-33-15-17/h4-15H,1-3H3
InChIKeyMSXVGUONFOYLES-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.39
Rot. Bonds6

About 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine

3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (PubChem CID 90226310) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
PubChem CID90226310
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)n1
InChIInChI=1S/C25H21N3O4S2/c1-16-4-6-18(7-5-16)34(29,30)28-14-21(20-8-9-22(31-2)27-25(20)32-3)23-19(10-12-26-24(23)28)17-11-13-33-15-17/h4-15H,1-3H3
InChIKeyMSXVGUONFOYLES-UHFFFAOYSA-N
XLogP5.39
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine (CID 90226310) is 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)n1.
What is the InChIKey of 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
The InChIKey is MSXVGUONFOYLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-16-4-6-18(7-5-16)34(29,30)28-14-21(20-8-9-22(31-2)27-25(20)32-3)23-19(10-12-26-24(23)28)17-11-13-33-15-17/h4-15H,1-3H3.
What are the key properties of 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine?
3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine has a molecular weight of 491.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxy-3-pyridinyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).