3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C20H13ClN4S — CID 54591825

IUPAC3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccc(Sc2c(-c3ccnc4[nH]ccc34)[nH]c3ncccc23)cc1
InChIInChI=1S/C20H13ClN4S/c21-12-3-5-13(6-4-12)26-18-16-2-1-9-22-20(16)25-17(18)14-7-10-23-19-15(14)8-11-24-19/h1-11H,(H,22,25)(H,23,24)
InChIKeyUBPMVUHEGHFYDV-UHFFFAOYSA-N
MW376.87 g/mol
LogP5.91
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54591825) has the molecular formula C20H13ClN4S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID54591825
Molecular FormulaC20H13ClN4S
Molecular Weight376.87 g/mol
Exact Mass376.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccc(Sc2c(-c3ccnc4[nH]ccc34)[nH]c3ncccc23)cc1
InChIInChI=1S/C20H13ClN4S/c21-12-3-5-13(6-4-12)26-18-16-2-1-9-22-20(16)25-17(18)14-7-10-23-19-15(14)8-11-24-19/h1-11H,(H,22,25)(H,23,24)
InChIKeyUBPMVUHEGHFYDV-UHFFFAOYSA-N
XLogP5.91
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.87
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 54591825) is 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is Clc1ccc(Sc2c(-c3ccnc4[nH]ccc34)[nH]c3ncccc23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UBPMVUHEGHFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4S/c21-12-3-5-13(6-4-12)26-18-16-2-1-9-22-20(16)25-17(18)14-7-10-23-19-15(14)8-11-24-19/h1-11H,(H,22,25)(H,23,24).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 376.87 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54591825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).