methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate

C13H12F3NO5S — CID 135532942

IUPACmethyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
SMILESCCOC(=O)C(C=Nc1sccc1C(=O)OC)=C(O)C(F)(F)F
InChIInChI=1S/C13H12F3NO5S/c1-3-22-12(20)8(9(18)13(14,15)16)6-17-10-7(4-5-23-10)11(19)21-2/h4-6,18H,3H2,1-2H3
InChIKeyTUPZNZPJCZNAAZ-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate

methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate (PubChem CID 135532942) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
PubChem CID135532942
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Namemethyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
SMILESCCOC(=O)C(C=Nc1sccc1C(=O)OC)=C(O)C(F)(F)F
InChIInChI=1S/C13H12F3NO5S/c1-3-22-12(20)8(9(18)13(14,15)16)6-17-10-7(4-5-23-10)11(19)21-2/h4-6,18H,3H2,1-2H3
InChIKeyTUPZNZPJCZNAAZ-UHFFFAOYSA-N
XLogP3.17
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 137182361
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate
CID 20678897
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
CID 134946572
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (E)-4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135528440
ethyl 4,4,4-trifluoro-3-hydroxy-2-nitrosobut-2-enoate
CID 135426520
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate (CID 135532942) is methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate is CCOC(=O)C(C=Nc1sccc1C(=O)OC)=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate?
The InChIKey is TUPZNZPJCZNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-3-22-12(20)8(9(18)13(14,15)16)6-17-10-7(4-5-23-10)11(19)21-2/h4-6,18H,3H2,1-2H3.
What are the key properties of methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate?
methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate has a molecular weight of 351.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate is sourced from PubChem (CID 135532942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).