(8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide

C28H26FN3O2S — CID 153129382

About (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide

(8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide (PubChem CID 153129382) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide.

Molecular Properties

• Compound Name: (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide
• PubChem CID: 153129382
• Molecular Formula: C28H26FN3O2S
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.17
• IUPAC Name: (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide
• SMILES: C=C1/C(=C\C=C/C)c2sc(C(=O)Nc3c(C)cccc3F)cc2CCN1C(=O)c1ccc(N)cc1
• InChI: InChI=1S/C28H26FN3O2S/c1-4-5-8-22-18(3)32(28(34)19-10-12-21(30)13-11-19)15-14-20-16-24(35-26(20)22)27(33)31-25-17(2)7-6-9-23(25)29/h4-13,16H,3,14-15,30H2,1-2H3,(H,31,33)/b5-4-,22-8+
• InChIKey: VWKXZRDIWRSDCH-MVULGJSOSA-N
• XLogP: 6.20
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide?

The IUPAC name of (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide (CID 153129382) is (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide.

What is the SMILES notation for (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide?

The canonical SMILES for (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide is C=C1/C(=C\C=C/C)c2sc(C(=O)Nc3c(C)cccc3F)cc2CCN1C(=O)c1ccc(N)cc1.

What is the InChIKey of (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide?

The InChIKey is VWKXZRDIWRSDCH-MVULGJSOSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-4-5-8-22-18(3)32(28(34)19-10-12-21(30)13-11-19)15-14-20-16-24(35-26(20)22)27(33)31-25-17(2)7-6-9-23(25)29/h4-13,16H,3,14-15,30H2,1-2H3,(H,31,33)/b5-4-,22-8+.

What are the key properties of (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide?

(8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide is sourced from PubChem (CID 153129382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).