[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C16H10ClF3O3S — CID 6157835

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H10ClF3O3S/c17-14-6-5-13(24-14)12(21)9-23-15(22)7-4-10-2-1-3-11(8-10)16(18,19)20/h1-8H,9H2/b7-4+
InChIKeyNRCYHXFMWSBUFV-QPJJXVBHSA-N
MW374.77 g/mol
LogP4.86
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 6157835) has the molecular formula C16H10ClF3O3S and a molecular weight of 374.77 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID6157835
Molecular FormulaC16H10ClF3O3S
Molecular Weight374.77 g/mol
Exact Mass374.00
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H10ClF3O3S/c17-14-6-5-13(24-14)12(21)9-23-15(22)7-4-10-2-1-3-11(8-10)16(18,19)20/h1-8H,9H2/b7-4+
InChIKeyNRCYHXFMWSBUFV-QPJJXVBHSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
[2-(3-Chlorophenyl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2357769
Ethyl 5-(4-chlorobenzoyl)thiophene-2-carboxylate
CID 134859811
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2411598
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
CID 2424757
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2443640
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2547490
Benzyl 5-chloro-3-(trifluoromethyl)thiophene-2-carboxylate
CID 22086164
Benzyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate
CID 155970451
[1-(2-Chlorophenyl)-2-oxo-2-thiophen-2-ylethyl] acetate
CID 155936277
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2346748
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2395774

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 6157835) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is NRCYHXFMWSBUFV-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H10ClF3O3S/c17-14-6-5-13(24-14)12(21)9-23-15(22)7-4-10-2-1-3-11(8-10)16(18,19)20/h1-8H,9H2/b7-4+.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 374.77 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6157835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).