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

C12H12F3NO4S — CID 1082937

IUPACethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C(C)=O)c1C
InChIInChI=1S/C12H12F3NO4S/c1-4-20-10(18)7-5(2)8(6(3)17)21-9(7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19)
InChIKeyWYPDOVDCVZRUEL-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.94
Rot. Bonds4

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

ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (PubChem CID 1082937) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
PubChem CID1082937
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C(C)=O)c1C
InChIInChI=1S/C12H12F3NO4S/c1-4-20-10(18)7-5(2)8(6(3)17)21-9(7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19)
InChIKeyWYPDOVDCVZRUEL-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (CID 1082937) is ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is WYPDOVDCVZRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-4-20-10(18)7-5(2)8(6(3)17)21-9(7)16-11(19)12(13,14)15/h4H2,1-3H3,(H,16,19).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1082937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).