dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate

C14H10F9NO5S — CID 3252417

IUPACdimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C14H10F9NO5S/c1-4-5(8(25)28-2)7(30-6(4)9(26)29-3)24-10(27)11(15,16)12(17,18)13(19,20)14(21,22)23/h1-3H3,(H,24,27)
InChIKeyYDYSXHJJIUEDAD-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.04
Rot. Bonds6

About dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 3252417) has the molecular formula C14H10F9NO5S and a molecular weight of 475.29 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate
PubChem CID3252417
Molecular FormulaC14H10F9NO5S
Molecular Weight475.29 g/mol
Exact Mass475.01
IUPAC Namedimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C14H10F9NO5S/c1-4-5(8(25)28-2)7(30-6(4)9(26)29-3)24-10(27)11(15,16)12(17,18)13(19,20)14(21,22)23/h1-3H3,(H,24,27)
InChIKeyYDYSXHJJIUEDAD-UHFFFAOYSA-N
XLogP4.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate (CID 3252417) is dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is YDYSXHJJIUEDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F9NO5S/c1-4-5(8(25)28-2)7(30-6(4)9(26)29-3)24-10(27)11(15,16)12(17,18)13(19,20)14(21,22)23/h1-3H3,(H,24,27).
What are the key properties of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 475.29 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3252417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).