ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate

C17H14F3NO3S — CID 2331094

IUPACethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H14F3NO3S/c1-2-24-16(23)13-7-9-15(25-13)21-14(22)8-6-11-4-3-5-12(10-11)17(18,19)20/h3-10H,2H2,1H3,(H,21,22)/b8-6+
InChIKeyJQZICXRJZYYRIW-SOFGYWHQSA-N
MW369.36 g/mol
LogP4.60
Rot. Bonds5

About ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate

ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 2331094) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID2331094
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Nameethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H14F3NO3S/c1-2-24-16(23)13-7-9-15(25-13)21-14(22)8-6-11-4-3-5-12(10-11)17(18,19)20/h3-10H,2H2,1H3,(H,21,22)/b8-6+
InChIKeyJQZICXRJZYYRIW-SOFGYWHQSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
Ethyl 3-methyl-5-[(phenylcarbamoyl)amino]thiophene-2-carboxylate
CID 2359669
2-thiophenecarboxylic acid (6-methyl-2-oxo-1H-quinolin-3-yl)methyl ester
CID 938851
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
Ethyl 3-methyl-5-[(3-methylthiophene-2-carbonyl)amino]thiophene-2-carboxylate
CID 2354963
Propyl 4-[2-(thiophen-2-yl)acetamido]benzoate
CID 2273311
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
Ethyl 4-carbamoyl-5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1011075

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate (CID 2331094) is ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is JQZICXRJZYYRIW-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c1-2-24-16(23)13-7-9-15(25-13)21-14(22)8-6-11-4-3-5-12(10-11)17(18,19)20/h3-10H,2H2,1H3,(H,21,22)/b8-6+.
What are the key properties of ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate?
ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 369.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2331094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).