[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C16H13F2NO3S2 — CID 2343281

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13F2NO3S2/c17-16(18)24-13-5-3-11(4-6-13)19-14(20)10-22-15(21)8-7-12-2-1-9-23-12/h1-9,16H,10H2,(H,19,20)/b8-7+
InChIKeyPMBATBXGVYOTEO-BQYQJAHWSA-N
MW369.41 g/mol
LogP4.26
Rot. Bonds7

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2343281) has the molecular formula C16H13F2NO3S2 and a molecular weight of 369.41 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2343281
Molecular FormulaC16H13F2NO3S2
Molecular Weight369.41 g/mol
Exact Mass369.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13F2NO3S2/c17-16(18)24-13-5-3-11(4-6-13)19-14(20)10-22-15(21)8-7-12-2-1-9-23-12/h1-9,16H,10H2,(H,19,20)/b8-7+
InChIKeyPMBATBXGVYOTEO-BQYQJAHWSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2347770
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342876
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413037
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5797348
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2093832
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] acetate
CID 2387371
[2-(3,4-Difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648199
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653103
(N-phenylcarbamoyl)methyl thiophene-2-carboxylate
CID 1078163
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5955722
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6217772

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2343281) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is PMBATBXGVYOTEO-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13F2NO3S2/c17-16(18)24-13-5-3-11(4-6-13)19-14(20)10-22-15(21)8-7-12-2-1-9-23-12/h1-9,16H,10H2,(H,19,20)/b8-7+.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 369.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2343281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).