N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide

C26H24FN3O3S — CID 59736679

IUPACN-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)c(F)cc3N)cc2)cc1OC
InChIInChI=1S/C26H24FN3O3S/c1-32-23-10-9-18(12-24(23)33-2)29-15-16-5-7-17(8-6-16)26(31)30-22-13-19(20(27)14-21(22)28)25-4-3-11-34-25/h3-14,29H,15,28H2,1-2H3,(H,30,31)
InChIKeyLODJIYDHOPGKSL-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.02
Rot. Bonds8

About N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide

N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (PubChem CID 59736679) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
PubChem CID59736679
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC NameN-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide
SMILESCOc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)c(F)cc3N)cc2)cc1OC
InChIInChI=1S/C26H24FN3O3S/c1-32-23-10-9-18(12-24(23)33-2)29-15-16-5-7-17(8-6-16)26(31)30-22-13-19(20(27)14-21(22)28)25-4-3-11-34-25/h3-14,29H,15,28H2,1-2H3,(H,30,31)
InChIKeyLODJIYDHOPGKSL-UHFFFAOYSA-N
XLogP6.02
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The IUPAC name of N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide (CID 59736679) is N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cccs4)c(F)cc3N)cc2)cc1OC.
What is the InChIKey of N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
The InChIKey is LODJIYDHOPGKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-32-23-10-9-18(12-24(23)33-2)29-15-16-5-7-17(8-6-16)26(31)30-22-13-19(20(27)14-21(22)28)25-4-3-11-34-25/h3-14,29H,15,28H2,1-2H3,(H,30,31).
What are the key properties of N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide?
N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide has a molecular weight of 477.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluoro-5-thiophen-2-ylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide is sourced from PubChem (CID 59736679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).