2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine

C21H22N4O2S — CID 156553638

About 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine

2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine (PubChem CID 156553638) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine
• PubChem CID: 156553638
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine
• SMILES: [H]/N=C/C(=C)c1cc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2s1
• InChI: InChI=1S/C21H22N4O2S/c1-13(11-22)19-10-16-21(28-19)17(4-7-23-16)27-18-12-25(15-2-3-15)24-20(18)14-5-8-26-9-6-14/h4,7,10-12,14-15,22H,1-3,5-6,8-9H2/b22-11+
• InChIKey: JIPQVCMPLFNZOA-SSDVNMTOSA-N
• XLogP: 5.18
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine?

The IUPAC name of 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine (CID 156553638) is 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine.

What is the SMILES notation for 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine?

The canonical SMILES for 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine is [H]/N=C/C(=C)c1cc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2s1.

What is the InChIKey of 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine?

The InChIKey is JIPQVCMPLFNZOA-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(11-22)19-10-16-21(28-19)17(4-7-23-16)27-18-12-25(15-2-3-15)24-20(18)14-5-8-26-9-6-14/h4,7,10-12,14-15,22H,1-3,5-6,8-9H2/b22-11+.

What are the key properties of 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine?

2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine has a molecular weight of 394.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxythieno[3,2-b]pyridin-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 156553638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).