7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one

C25H25N5OS — CID 89010478

About 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one

7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 89010478) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
• PubChem CID: 89010478
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one
• SMILES: [H]/N=C1\CCCN1c1cccc(CN2Cc3cccc(NC(=C)c4ccc(N)s4)c3C2=O)c1
• InChI: InChI=1S/C25H25N5OS/c1-16(21-10-11-23(27)32-21)28-20-8-3-6-18-15-29(25(31)24(18)20)14-17-5-2-7-19(13-17)30-12-4-9-22(30)26/h2-3,5-8,10-11,13,26,28H,1,4,9,12,14-15,27H2/b26-22+
• InChIKey: NHJDVXCSTLJOPR-XTCLZLMSSA-N
• XLogP: 5.15
• TPSA: 85.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?

The IUPAC name of 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one (CID 89010478) is 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one is [H]/N=C1\CCCN1c1cccc(CN2Cc3cccc(NC(=C)c4ccc(N)s4)c3C2=O)c1.

What is the InChIKey of 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?

The InChIKey is NHJDVXCSTLJOPR-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-16(21-10-11-23(27)32-21)28-20-8-3-6-18-15-29(25(31)24(18)20)14-17-5-2-7-19(13-17)30-12-4-9-22(30)26/h2-3,5-8,10-11,13,26,28H,1,4,9,12,14-15,27H2/b26-22+.

What are the key properties of 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one?

7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 443.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(5-aminothiophen-2-yl)ethenylamino]-2-[[3-(2-iminopyrrolidin-1-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 89010478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).