3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

C18H12N4S — CID 155805320

IUPAC3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cnc2[nH]cc(-c3ccc(-c4c[nH]c5ncccc45)s3)c2c1
InChIInChI=1S/C18H12N4S/c1-3-11-13(9-21-17(11)19-7-1)15-5-6-16(23-15)14-10-22-18-12(14)4-2-8-20-18/h1-10H,(H,19,21)(H,20,22)
InChIKeyLGYXARXEQBJHGV-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.83
Rot. Bonds2

About 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 155805320) has the molecular formula C18H12N4S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID155805320
Molecular FormulaC18H12N4S
Molecular Weight316.39 g/mol
Exact Mass316.08
IUPAC Name3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cnc2[nH]cc(-c3ccc(-c4c[nH]c5ncccc45)s3)c2c1
InChIInChI=1S/C18H12N4S/c1-3-11-13(9-21-17(11)19-7-1)15-5-6-16(23-15)14-10-22-18-12(14)4-2-8-20-18/h1-10H,(H,19,21)(H,20,22)
InChIKeyLGYXARXEQBJHGV-UHFFFAOYSA-N
XLogP4.83
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 155805320) is 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is c1cnc2[nH]cc(-c3ccc(-c4c[nH]c5ncccc45)s3)c2c1.
What is the InChIKey of 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LGYXARXEQBJHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4S/c1-3-11-13(9-21-17(11)19-7-1)15-5-6-16(23-15)14-10-22-18-12(14)4-2-8-20-18/h1-10H,(H,19,21)(H,20,22).
What are the key properties of 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 316.39 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155805320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).