[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

C26H25N3O5S — CID 16514473

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 16514473) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
• PubChem CID: 16514473
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
• SMILES: CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)cc1
• InChI: InChI=1S/C26H25N3O5S/c1-16(2)13-22(31)29-25-24(21(15-35-25)18-7-5-4-6-8-18)26(33)34-14-23(32)28-20-11-9-19(10-12-20)27-17(3)30/h4-13,15H,14H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)
• InChIKey: VHSAIAVZOZBWGJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?

The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 16514473) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?

The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)cc1.

What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?

The InChIKey is VHSAIAVZOZBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16(2)13-22(31)29-25-24(21(15-35-25)18-7-5-4-6-8-18)26(33)34-14-23(32)28-20-11-9-19(10-12-20)27-17(3)30/h4-13,15H,14H2,1-3H3,(H,27,30)(H,28,32)(H,29,31).

What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16514473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).