methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate

C18H17F6N3O3S — CID 1046734

IUPACmethyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C18H17F6N3O3S/c1-4-11-9(2)31-14(12(11)15(29)30-3)27-16(17(19,20)21,18(22,23)24)26-13(28)10-6-5-7-25-8-10/h5-8,27H,4H2,1-3H3,(H,26,28)
InChIKeyQYGNDLKBJONYHV-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.46
Rot. Bonds6

About methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate

methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 1046734) has the molecular formula C18H17F6N3O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate
PubChem CID1046734
Molecular FormulaC18H17F6N3O3S
Molecular Weight469.41 g/mol
Exact Mass469.09
IUPAC Namemethyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC
InChIInChI=1S/C18H17F6N3O3S/c1-4-11-9(2)31-14(12(11)15(29)30-3)27-16(17(19,20)21,18(22,23)24)26-13(28)10-6-5-7-25-8-10/h5-8,27H,4H2,1-3H3,(H,26,28)
InChIKeyQYGNDLKBJONYHV-UHFFFAOYSA-N
XLogP4.46
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate (CID 1046734) is methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is QYGNDLKBJONYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O3S/c1-4-11-9(2)31-14(12(11)15(29)30-3)27-16(17(19,20)21,18(22,23)24)26-13(28)10-6-5-7-25-8-10/h5-8,27H,4H2,1-3H3,(H,26,28).
What are the key properties of methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 469.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(pyridine-3-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1046734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).