[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate

C22H17FN6O3S — CID 31806129

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
SMILESNc1nc(COC(=O)c2ccc(NC(=O)c3cccs3)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H17FN6O3S/c23-14-5-9-16(10-6-14)26-22-28-18(27-21(24)29-22)12-32-20(31)13-3-7-15(8-4-13)25-19(30)17-2-1-11-33-17/h1-11H,12H2,(H,25,30)(H3,24,26,27,28,29)
InChIKeyVWIPTXIXYLLFEN-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.01
Rot. Bonds7

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 31806129) has the molecular formula C22H17FN6O3S and a molecular weight of 464.48 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
PubChem CID31806129
Molecular FormulaC22H17FN6O3S
Molecular Weight464.48 g/mol
Exact Mass464.11
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
SMILESNc1nc(COC(=O)c2ccc(NC(=O)c3cccs3)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H17FN6O3S/c23-14-5-9-16(10-6-14)26-22-28-18(27-21(24)29-22)12-32-20(31)13-3-7-15(8-4-13)25-19(30)17-2-1-11-33-17/h1-11H,12H2,(H,25,30)(H3,24,26,27,28,29)
InChIKeyVWIPTXIXYLLFEN-UHFFFAOYSA-N
XLogP4.01
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate (CID 31806129) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate is Nc1nc(COC(=O)c2ccc(NC(=O)c3cccs3)cc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is VWIPTXIXYLLFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O3S/c23-14-5-9-16(10-6-14)26-22-28-18(27-21(24)29-22)12-32-20(31)13-3-7-15(8-4-13)25-19(30)17-2-1-11-33-17/h1-11H,12H2,(H,25,30)(H3,24,26,27,28,29).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 464.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 31806129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).