3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide

C20H15ClF3N3O2S — CID 6293578

About 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6293578) has the molecular formula C20H15ClF3N3O2S and a molecular weight of 453.87 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
• PubChem CID: 6293578
• Molecular Formula: C20H15ClF3N3O2S
• Molecular Weight: 453.87 g/mol
• Exact Mass: 453.05
• IUPAC Name: 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
• SMILES: C/C(=N/NC(=O)c1sc2cc(C)ccc2c1Cl)c1ccc(NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C20H15ClF3N3O2S/c1-10-3-8-14-15(9-10)30-17(16(14)21)18(28)27-26-11(2)12-4-6-13(7-5-12)25-19(29)20(22,23)24/h3-9H,1-2H3,(H,25,29)(H,27,28)/b26-11-
• InChIKey: JGDBJKFTYWMNIL-RAWMCFOBSA-N
• XLogP: 5.52
• 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	453.87
LogP ≤ 5	5.52
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-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide (CID 6293578) is 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide is C/C(=N/NC(=O)c1sc2cc(C)ccc2c1Cl)c1ccc(NC(=O)C(F)(F)F)cc1.

What is the InChIKey of 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

The InChIKey is JGDBJKFTYWMNIL-RAWMCFOBSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2S/c1-10-3-8-14-15(9-10)30-17(16(14)21)18(28)27-26-11(2)12-4-6-13(7-5-12)25-19(29)20(22,23)24/h3-9H,1-2H3,(H,25,29)(H,27,28)/b26-11-.

What are the key properties of 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide?

3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6293578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).