ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

C11H9F3N2O3S — CID 726181

IUPACethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C11H9F3N2O3S/c1-3-19-9(17)7-5(2)6(4-15)8(20-7)16-10(18)11(12,13)14/h3H2,1-2H3,(H,16,18)
InChIKeySNCOIASUCJGGBI-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.61
Rot. Bonds3

About ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (PubChem CID 726181) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
PubChem CID726181
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Nameethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C11H9F3N2O3S/c1-3-19-9(17)7-5(2)6(4-15)8(20-7)16-10(18)11(12,13)14/h3H2,1-2H3,(H,16,18)
InChIKeySNCOIASUCJGGBI-UHFFFAOYSA-N
XLogP2.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (CID 726181) is ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is SNCOIASUCJGGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c1-3-19-9(17)7-5(2)6(4-15)8(20-7)16-10(18)11(12,13)14/h3H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 306.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 726181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).