5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine

C12H8N4S — CID 53240354

IUPAC5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine
SMILESNc1ncsc1C#Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C12H8N4S/c13-11-10(17-7-16-11)2-1-8-5-9-3-4-14-12(9)15-6-8/h3-7H,13H2,(H,14,15)
InChIKeyCERJCYLXWALQAH-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.00
Rot. Bonds

About 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine

5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine (PubChem CID 53240354) has the molecular formula C12H8N4S and a molecular weight of 240.29 g/mol. Its IUPAC name is 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine.

Molecular Properties

Compound Name5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine
PubChem CID53240354
Molecular FormulaC12H8N4S
Molecular Weight240.29 g/mol
Exact Mass240.05
IUPAC Name5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine
SMILESNc1ncsc1C#Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C12H8N4S/c13-11-10(17-7-16-11)2-1-8-5-9-3-4-14-12(9)15-6-8/h3-7H,13H2,(H,14,15)
InChIKeyCERJCYLXWALQAH-UHFFFAOYSA-N
XLogP2.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine?
The IUPAC name of 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine (CID 53240354) is 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine.
What is the SMILES notation for 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine?
The canonical SMILES for 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine is Nc1ncsc1C#Cc1cnc2[nH]ccc2c1.
What is the InChIKey of 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine?
The InChIKey is CERJCYLXWALQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S/c13-11-10(17-7-16-11)2-1-8-5-9-3-4-14-12(9)15-6-8/h3-7H,13H2,(H,14,15).
What are the key properties of 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine?
5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine has a molecular weight of 240.29 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-1,3-thiazol-4-amine is sourced from PubChem (CID 53240354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).