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

C15H12FN5O2S — CID 9380862

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate
SMILESNc1nc(COC(=O)c2ccsc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN5O2S/c16-10-1-3-11(4-2-10)18-15-20-12(19-14(17)21-15)7-23-13(22)9-5-6-24-8-9/h1-6,8H,7H2,(H3,17,18,19,20,21)
InChIKeyAZAVLTNYTCAMEW-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.76
Rot. Bonds5

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate (PubChem CID 9380862) has the molecular formula C15H12FN5O2S and a molecular weight of 345.36 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate
PubChem CID9380862
Molecular FormulaC15H12FN5O2S
Molecular Weight345.36 g/mol
Exact Mass345.07
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate
SMILESNc1nc(COC(=O)c2ccsc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN5O2S/c16-10-1-3-11(4-2-10)18-15-20-12(19-14(17)21-15)7-23-13(22)9-5-6-24-8-9/h1-6,8H,7H2,(H3,17,18,19,20,21)
InChIKeyAZAVLTNYTCAMEW-UHFFFAOYSA-N
XLogP2.76
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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 thiophene-3-carboxylate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate (CID 9380862) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate is Nc1nc(COC(=O)c2ccsc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate?
The InChIKey is AZAVLTNYTCAMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2S/c16-10-1-3-11(4-2-10)18-15-20-12(19-14(17)21-15)7-23-13(22)9-5-6-24-8-9/h1-6,8H,7H2,(H3,17,18,19,20,21).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl thiophene-3-carboxylate is sourced from PubChem (CID 9380862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).