[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C15H12ClNO3S — CID 2342876

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1Cl
InChIInChI=1S/C15H12ClNO3S/c16-12-5-1-2-6-13(12)17-14(18)10-20-15(19)8-7-11-4-3-9-21-11/h1-9H,10H2,(H,17,18)/b8-7+
InChIKeyUKMJHEVXWPBJHE-BQYQJAHWSA-N
MW321.79 g/mol
LogP3.60
Rot. Bonds5

About [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2342876) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2342876
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1Cl
InChIInChI=1S/C15H12ClNO3S/c16-12-5-1-2-6-13(12)17-14(18)10-20-15(19)8-7-11-4-3-9-21-11/h1-9H,10H2,(H,17,18)/b8-7+
InChIKeyUKMJHEVXWPBJHE-BQYQJAHWSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2337009
[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-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653103
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5955722
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5958443
2-[(2-Chlorophenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 2352734
(2-anilino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 1409952
[1-(2,3-Dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 3711524
(E)-N-(2-chloro-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 42991981

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2342876) is [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is UKMJHEVXWPBJHE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-12-5-1-2-6-13(12)17-14(18)10-20-15(19)8-7-11-4-3-9-21-11/h1-9H,10H2,(H,17,18)/b8-7+.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 321.79 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2342876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).