2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione

C39H26ClN5O4S2 — CID 159886457

About 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione

2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione (PubChem CID 159886457) has the molecular formula C39H26ClN5O4S2 and a molecular weight of 728.26 g/mol. Its IUPAC name is 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
• PubChem CID: 159886457
• Molecular Formula: C39H26ClN5O4S2
• Molecular Weight: 728.26 g/mol
• Exact Mass: 727.11
• IUPAC Name: 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione
• SMILES: CC(c1cc2ccsc2nc1-c1ccccn1)N1C(=O)c2ccccc2C1=O.CC(c1cc2ccsc2nc1Cl)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C22H15N3O2S.C17H11ClN2O2S/c1-13(25-21(26)15-6-2-3-7-16(15)22(25)27)17-12-14-9-11-28-20(14)24-19(17)18-8-4-5-10-23-18;1-9(13-8-10-6-7-23-15(10)19-14(13)18)20-16(21)11-4-2-3-5-12(11)17(20)22/h2-13H,1H3;2-9H,1H3
• InChIKey: NUEUSNBHKHMHDQ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 113.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.26
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione (CID 159886457) is 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione is CC(c1cc2ccsc2nc1-c1ccccn1)N1C(=O)c2ccccc2C1=O.CC(c1cc2ccsc2nc1Cl)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?

The InChIKey is NUEUSNBHKHMHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S.C17H11ClN2O2S/c1-13(25-21(26)15-6-2-3-7-16(15)22(25)27)17-12-14-9-11-28-20(14)24-19(17)18-8-4-5-10-23-18;1-9(13-8-10-6-7-23-15(10)19-14(13)18)20-16(21)11-4-2-3-5-12(11)17(20)22/h2-13H,1H3;2-9H,1H3.

What are the key properties of 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione?

2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione has a molecular weight of 728.26 g/mol, XLogP of 9.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chlorothieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione;2-[1-(6-pyridin-2-ylthieno[2,3-b]pyridin-5-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159886457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).