ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate

C11H12F3NO3S — CID 43423510

IUPACethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(F)(F)F)cc1C
InChIInChI=1S/C11H12F3NO3S/c1-3-18-10(17)9-6(2)4-8(19-9)15-7(16)5-11(12,13)14/h4H,3,5H2,1-2H3,(H,15,16)
InChIKeyFRXROENRUPXHHX-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.12
Rot. Bonds4

About ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate

ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate (PubChem CID 43423510) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
PubChem CID43423510
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Nameethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC(F)(F)F)cc1C
InChIInChI=1S/C11H12F3NO3S/c1-3-18-10(17)9-6(2)4-8(19-9)15-7(16)5-11(12,13)14/h4H,3,5H2,1-2H3,(H,15,16)
InChIKeyFRXROENRUPXHHX-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24566355
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 41380519
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate (CID 43423510) is ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CC(F)(F)F)cc1C.
What is the InChIKey of ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
The InChIKey is FRXROENRUPXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-3-18-10(17)9-6(2)4-8(19-9)15-7(16)5-11(12,13)14/h4H,3,5H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 43423510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).