4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide

C15H14F7N3O2S — CID 4099059

IUPAC4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C15H14F7N3O2S/c1-4-25(5-2)11(26)9-7(3)8(6-23)10(28-9)24-12(27)13(16,17)14(18,19)15(20,21)22/h4-5H2,1-3H3,(H,24,27)
InChIKeyPFDLMGWBUYDZRN-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.18
Rot. Bonds6

About 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide

4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide (PubChem CID 4099059) has the molecular formula C15H14F7N3O2S and a molecular weight of 433.35 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide
PubChem CID4099059
Molecular FormulaC15H14F7N3O2S
Molecular Weight433.35 g/mol
Exact Mass433.07
IUPAC Name4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C15H14F7N3O2S/c1-4-25(5-2)11(26)9-7(3)8(6-23)10(28-9)24-12(27)13(16,17)14(18,19)15(20,21)22/h4-5H2,1-3H3,(H,24,27)
InChIKeyPFDLMGWBUYDZRN-UHFFFAOYSA-N
XLogP4.18
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide (CID 4099059) is 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide?
The InChIKey is PFDLMGWBUYDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7N3O2S/c1-4-25(5-2)11(26)9-7(3)8(6-23)10(28-9)24-12(27)13(16,17)14(18,19)15(20,21)22/h4-5H2,1-3H3,(H,24,27).
What are the key properties of 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide?
4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide has a molecular weight of 433.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 4099059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).