4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide

C13H14F3N3O2S — CID 3294410

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C13H14F3N3O2S/c1-4-19(5-2)11(20)9-7(3)8(6-17)10(22-9)18-12(21)13(14,15)16/h4-5H2,1-3H3,(H,18,21)
InChIKeyGXFVZFKFPFXDFR-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.91
Rot. Bonds4

About 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide (PubChem CID 3294410) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide
PubChem CID3294410
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C13H14F3N3O2S/c1-4-19(5-2)11(20)9-7(3)8(6-17)10(22-9)18-12(21)13(14,15)16/h4-5H2,1-3H3,(H,18,21)
InChIKeyGXFVZFKFPFXDFR-UHFFFAOYSA-N
XLogP2.91
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide (CID 3294410) is 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide?
The InChIKey is GXFVZFKFPFXDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-4-19(5-2)11(20)9-7(3)8(6-17)10(22-9)18-12(21)13(14,15)16/h4-5H2,1-3H3,(H,18,21).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide has a molecular weight of 333.34 g/mol, XLogP of 2.91, 4 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-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 3294410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).