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

C17H15NO4S — CID 8649435

IUPAC[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H15NO4S/c1-12(19)14-6-2-3-7-15(14)18-16(20)11-22-17(21)9-8-13-5-4-10-23-13/h2-10H,11H2,1H3,(H,18,20)/b9-8+
InChIKeyBJNJWCSNEBXNHP-CMDGGOBGSA-N
MW329.38 g/mol
LogP3.15
Rot. Bonds6

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

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8649435) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8649435
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H15NO4S/c1-12(19)14-6-2-3-7-15(14)18-16(20)11-22-17(21)9-8-13-5-4-10-23-13/h2-10H,11H2,1H3,(H,18,20)/b9-8+
InChIKeyBJNJWCSNEBXNHP-CMDGGOBGSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8649435) is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is BJNJWCSNEBXNHP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12(19)14-6-2-3-7-15(14)18-16(20)11-22-17(21)9-8-13-5-4-10-23-13/h2-10H,11H2,1H3,(H,18,20)/b9-8+.
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 329.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8649435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).