N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H19BrN2O2S — CID 21207215

About N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207215) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 21207215
• Molecular Formula: C21H19BrN2O2S
• Molecular Weight: 443.37 g/mol
• Exact Mass: 442.04
• IUPAC Name: N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCc1ccccc1)c1c(/N=C\c2ccc(Br)o2)sc2c1CCCC2
• InChI: InChI=1S/C21H19BrN2O2S/c22-18-11-10-15(26-18)13-24-21-19(16-8-4-5-9-17(16)27-21)20(25)23-12-14-6-2-1-3-7-14/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H,23,25)/b24-13-
• InChIKey: MZNKDSQBDXWOFM-CFRMEGHHSA-N
• XLogP: 5.66
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207215) is N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccccc1)c1c(/N=C\c2ccc(Br)o2)sc2c1CCCC2.

What is the InChIKey of N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is MZNKDSQBDXWOFM-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c22-18-11-10-15(26-18)13-24-21-19(16-8-4-5-9-17(16)27-21)20(25)23-12-14-6-2-1-3-7-14/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H,23,25)/b24-13-.

What are the key properties of N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 443.37 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).