2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H23F7N4OS — CID 126043639

About 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126043639) has the molecular formula C25H23F7N4OS and a molecular weight of 560.54 g/mol. Its IUPAC name is 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126043639
• Molecular Formula: C25H23F7N4OS
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.15
• IUPAC Name: 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2
• InChI: InChI=1S/C25H23F7N4OS/c1-14-12-16(13-33-35-25(31,32)23(26,27)24(28,29)30)15(2)36(14)22-20(18-10-6-7-11-19(18)38-22)21(37)34-17-8-4-3-5-9-17/h3-5,8-9,12-13,35H,6-7,10-11H2,1-2H3,(H,34,37)/b33-13+
• InChIKey: SOSUOSOLTRNYLV-IIHBXENTSA-N
• XLogP: 7.00
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126043639) is 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2.

What is the InChIKey of 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SOSUOSOLTRNYLV-IIHBXENTSA-N. The full InChI is InChI=1S/C25H23F7N4OS/c1-14-12-16(13-33-35-25(31,32)23(26,27)24(28,29)30)15(2)36(14)22-20(18-10-6-7-11-19(18)38-22)21(37)34-17-8-4-3-5-9-17/h3-5,8-9,12-13,35H,6-7,10-11H2,1-2H3,(H,34,37)/b33-13+.

What are the key properties of 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 560.54 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126043639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).