5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C25H21N5S — CID 145250400

About 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145250400) has the molecular formula C25H21N5S and a molecular weight of 423.55 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145250400
• Molecular Formula: C25H21N5S
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.15
• IUPAC Name: 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)ccnc4[nH]3)c2c1
• InChI: InChI=1S/C25H21N5S/c1-4-6-7-16(5-2)17-12-20-23(29-30-25(20)27-14-17)21-13-19-18(10-11-26-24(19)28-21)22-9-8-15(3)31-22/h4-14H,1H2,2-3H3,(H,26,28)(H,27,29,30)/b7-6-,16-5+
• InChIKey: KSIBBSVQFRKCMU-PIEALQRTSA-N
• XLogP: 6.68
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 145250400) is 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine is C=C/C=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)ccnc4[nH]3)c2c1.

What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is KSIBBSVQFRKCMU-PIEALQRTSA-N. The full InChI is InChI=1S/C25H21N5S/c1-4-6-7-16(5-2)17-12-20-23(29-30-25(20)27-14-17)21-13-19-18(10-11-26-24(19)28-21)22-9-8-15(3)31-22/h4-14H,1H2,2-3H3,(H,26,28)(H,27,29,30)/b7-6-,16-5+.

What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 423.55 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145250400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).