N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H24N2O3S — CID 22525432

About N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 22525432) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 22525432
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCc1ccccc1)c1c(/N=C/c2ccc3c(c2)OCCO3)sc2c1CCCC2
• InChI: InChI=1S/C25H24N2O3S/c28-24(26-15-17-6-2-1-3-7-17)23-19-8-4-5-9-22(19)31-25(23)27-16-18-10-11-20-21(14-18)30-13-12-29-20/h1-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,(H,26,28)/b27-16+
• InChIKey: MUQBGVONZVWWRL-JVWAILMASA-N
• XLogP: 5.08
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 22525432) is N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccccc1)c1c(/N=C/c2ccc3c(c2)OCCO3)sc2c1CCCC2.

What is the InChIKey of N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is MUQBGVONZVWWRL-JVWAILMASA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-24(26-15-17-6-2-1-3-7-17)23-19-8-4-5-9-22(19)31-25(23)27-16-18-10-11-20-21(14-18)30-13-12-29-20/h1-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,(H,26,28)/b27-16+.

What are the key properties of N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 22525432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).