JLE

C₂₅H₂₂N₄O₂S — CID 135340006

About JLE

JLE (PubChem CID 135340006) has the molecular formula C₂₅H₂₂N₄O₂S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2R)-2-[[6-ethyl-5-(1H-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: JLE
• PubChem CID: 135340006
• Molecular Formula: C₂₅H₂₂N₄O₂S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: (2R)-2-[[6-ethyl-5-(1H-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
• SMILES: CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2[nH]ccc12
• InChI: InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1
• InChIKey: IZDAFHXFYWJQKU-LJQANCHMSA-N
• XLogP: 5.51
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of JLE?

The IUPAC name of JLE (CID 135340006) is (2R)-2-[[6-ethyl-5-(1H-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for JLE?

The canonical SMILES for JLE is CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2[nH]ccc12.

What is the InChIKey of JLE?

The InChIKey is IZDAFHXFYWJQKU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1.

What are the key properties of JLE?

JLE has a molecular weight of 442.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for JLE is sourced from PubChem (CID 135340006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135340006 — identifiers, structure, computed properties (public domain)

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