3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide

C19H12Cl2F3N3O2S — CID 17338158

About 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 17338158) has the molecular formula C19H12Cl2F3N3O2S and a molecular weight of 474.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
• PubChem CID: 17338158
• Molecular Formula: C19H12Cl2F3N3O2S
• Molecular Weight: 474.29 g/mol
• Exact Mass: 473.00
• IUPAC Name: 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
• SMILES: C/C(=N\NC(=O)c1sc2cccc(Cl)c2c1Cl)c1ccc(NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C19H12Cl2F3N3O2S/c1-9(10-5-7-11(8-6-10)25-18(29)19(22,23)24)26-27-17(28)16-15(21)14-12(20)3-2-4-13(14)30-16/h2-8H,1H3,(H,25,29)(H,27,28)/b26-9+
• InChIKey: WSHVJTXPSJHGQS-JQAMDZJQSA-N
• XLogP: 5.86
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.29
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide (CID 17338158) is 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide is C/C(=N\NC(=O)c1sc2cccc(Cl)c2c1Cl)c1ccc(NC(=O)C(F)(F)F)cc1.

What is the InChIKey of 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

The InChIKey is WSHVJTXPSJHGQS-JQAMDZJQSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O2S/c1-9(10-5-7-11(8-6-10)25-18(29)19(22,23)24)26-27-17(28)16-15(21)14-12(20)3-2-4-13(14)30-16/h2-8H,1H3,(H,25,29)(H,27,28)/b26-9+.

What are the key properties of 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 474.29 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17338158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).