[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

C16H15NO3S — CID 5023945

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)C=Cc1cccs1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h2-11H,12H2,1H3
InChIKeyRGDFJPAZWPLVOC-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.97
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 5023945) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID5023945
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)C=Cc1cccs1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h2-11H,12H2,1H3
InChIKeyRGDFJPAZWPLVOC-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (CID 5023945) is [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is CN(C(=O)COC(=O)C=Cc1cccs1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is RGDFJPAZWPLVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h2-11H,12H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 5023945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).