2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide

C26H26FN7O2S — CID 143413613

IUPAC2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCCN(/C=N/C)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)s2)c(C)c1
InChIInChI=1S/C26H26FN7O2S/c1-4-33(15-28-3)13-18-5-7-21(17(2)11-18)32-26(36)24-10-9-23(37-24)25(35)31-19-6-8-22(20(27)12-19)34-16-29-14-30-34/h5-12,14-16H,4,13H2,1-3H3,(H,31,35)(H,32,36)/b28-15+
InChIKeyVZGGBCPMCZQLDZ-RWPZCVJISA-N
MW519.61 g/mol
LogP4.76
Rot. Bonds9

About 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide

2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 143413613) has the molecular formula C26H26FN7O2S and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
PubChem CID143413613
Molecular FormulaC26H26FN7O2S
Molecular Weight519.61 g/mol
Exact Mass519.19
IUPAC Name2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCCN(/C=N/C)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)s2)c(C)c1
InChIInChI=1S/C26H26FN7O2S/c1-4-33(15-28-3)13-18-5-7-21(17(2)11-18)32-26(36)24-10-9-23(37-24)25(35)31-19-6-8-22(20(27)12-19)34-16-29-14-30-34/h5-12,14-16H,4,13H2,1-3H3,(H,31,35)(H,32,36)/b28-15+
InChIKeyVZGGBCPMCZQLDZ-RWPZCVJISA-N
XLogP4.76
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (CID 143413613) is 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is CCN(/C=N/C)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)s2)c(C)c1.
What is the InChIKey of 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is VZGGBCPMCZQLDZ-RWPZCVJISA-N. The full InChI is InChI=1S/C26H26FN7O2S/c1-4-33(15-28-3)13-18-5-7-21(17(2)11-18)32-26(36)24-10-9-23(37-24)25(35)31-19-6-8-22(20(27)12-19)34-16-29-14-30-34/h5-12,14-16H,4,13H2,1-3H3,(H,31,35)(H,32,36)/b28-15+.
What are the key properties of 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 143413613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).