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

C16H15NO3S — CID 1409946

IUPAC[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-4-6-13(7-5-12)17-15(18)11-20-16(19)9-8-14-3-2-10-21-14/h2-10H,11H2,1H3,(H,17,18)/b9-8+
InChIKeyMARUFIZLSFOBIF-CMDGGOBGSA-N
MW301.37 g/mol
LogP3.25
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 1409946) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID1409946
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C16H15NO3S/c1-12-4-6-13(7-5-12)17-15(18)11-20-16(19)9-8-14-3-2-10-21-14/h2-10H,11H2,1H3,(H,17,18)/b9-8+
InChIKeyMARUFIZLSFOBIF-CMDGGOBGSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 1409946) is [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is MARUFIZLSFOBIF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-12-4-6-13(7-5-12)17-15(18)11-20-16(19)9-8-14-3-2-10-21-14/h2-10H,11H2,1H3,(H,17,18)/b9-8+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 1409946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).