[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C15H11ClFNO3S — CID 2343265

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO3S/c16-12-8-10(3-5-13(12)17)18-14(19)9-21-15(20)6-4-11-2-1-7-22-11/h1-8H,9H2,(H,18,19)/b6-4+
InChIKeyKRMYYQWYHHIHAQ-GQCTYLIASA-N
MW339.78 g/mol
LogP3.74
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2343265) has the molecular formula C15H11ClFNO3S and a molecular weight of 339.78 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2343265
Molecular FormulaC15H11ClFNO3S
Molecular Weight339.78 g/mol
Exact Mass339.01
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO3S/c16-12-8-10(3-5-13(12)17)18-14(19)9-21-15(20)6-4-11-2-1-7-22-11/h1-8H,9H2,(H,18,19)/b6-4+
InChIKeyKRMYYQWYHHIHAQ-GQCTYLIASA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.74
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

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2347770
[2-(3-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 1679565
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342876
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653103
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5958443
(2-anilino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 1409952
(E)-N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 868646
N-(3-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 868645
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2092358
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342866
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2343281

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2343265) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is KRMYYQWYHHIHAQ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H11ClFNO3S/c16-12-8-10(3-5-13(12)17)18-14(19)9-21-15(20)6-4-11-2-1-7-22-11/h1-8H,9H2,(H,18,19)/b6-4+.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 339.78 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2343265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).