4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide

C16H14F9N3O2S — CID 3478242

IUPAC4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C16H14F9N3O2S/c1-4-28(5-2)11(29)9-7(3)8(6-26)10(31-9)27-12(30)13(17,18)14(19,20)15(21,22)16(23,24)25/h4-5H2,1-3H3,(H,27,30)
InChIKeyUZEUPASSJKFHLO-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.82
Rot. Bonds7

About 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide (PubChem CID 3478242) has the molecular formula C16H14F9N3O2S and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide
PubChem CID3478242
Molecular FormulaC16H14F9N3O2S
Molecular Weight483.36 g/mol
Exact Mass483.07
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C16H14F9N3O2S/c1-4-28(5-2)11(29)9-7(3)8(6-26)10(31-9)27-12(30)13(17,18)14(19,20)15(21,22)16(23,24)25/h4-5H2,1-3H3,(H,27,30)
InChIKeyUZEUPASSJKFHLO-UHFFFAOYSA-N
XLogP4.82
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-isobutyramide
CID 828996
5-amino-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 673648
N-[3-Cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-isobutyramide
CID 654813
N-[5-(N,N-diethylcarbamoyl)-3-cyano-4-methyl(2-thienyl)]-2-methylpropanamide
CID 829009
2-Amino-4-methyl-5-(piperidin-1-ylcarbonyl)thiophene-3-carbonitrile
CID 685920
5-amino-4-cyano-N-cyclohexyl-N-ethyl-3-methyl-2-thiophenecarboxamide
CID 869161
N-[3-cyano-4-methyl-5-(piperidylcarbonyl)(2-thienyl)]cyclopropylcarboxamide
CID 650633
N-[3-Cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-propionamide
CID 655573
1-(5-Amino-4-cyano-3-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 743993
4,5-Dimethyl-2-[(trifluoroacetyl)amino]thiophene-3-carboxamide
CID 922256
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 2168351
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 1752870

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide (CID 3478242) is 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide?
The InChIKey is UZEUPASSJKFHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F9N3O2S/c1-4-28(5-2)11(29)9-7(3)8(6-26)10(31-9)27-12(30)13(17,18)14(19,20)15(21,22)16(23,24)25/h4-5H2,1-3H3,(H,27,30).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide has a molecular weight of 483.36 g/mol, XLogP of 4.82, 7 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-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 3478242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).