2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione

C26H23N5O2S — CID 139987704

About 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 139987704) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 139987704
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1cc2c(NN=Cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)ncnc2s1
• InChI: InChI=1S/C26H23N5O2S/c1-26(2,3)21-12-20-22(27-15-28-23(20)34-21)30-29-13-16-8-10-17(11-9-16)14-31-24(32)18-6-4-5-7-19(18)25(31)33/h4-13,15H,14H2,1-3H3,(H,27,28,30)
• InChIKey: ZLUQENNYHWEVSW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione (CID 139987704) is 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(NN=Cc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)ncnc2s1.

What is the InChIKey of 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is ZLUQENNYHWEVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-26(2,3)21-12-20-22(27-15-28-23(20)34-21)30-29-13-16-8-10-17(11-9-16)14-31-24(32)18-6-4-5-7-19(18)25(31)33/h4-13,15H,14H2,1-3H3,(H,27,28,30).

What are the key properties of 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione?

2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 469.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139987704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).