[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C17H17NO3S — CID 2355389

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO3S/c1-18(12-14-6-3-2-4-7-14)16(19)13-21-17(20)10-9-15-8-5-11-22-15/h2-11H,12-13H2,1H3/b10-9+
InChIKeyPYLBVEGKKGEKLA-MDZDMXLPSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds6

About [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2355389) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2355389
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO3S/c1-18(12-14-6-3-2-4-7-14)16(19)13-21-17(20)10-9-15-8-5-11-22-15/h2-11H,12-13H2,1H3/b10-9+
InChIKeyPYLBVEGKKGEKLA-MDZDMXLPSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
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-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2355389) is [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is PYLBVEGKKGEKLA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-18(12-14-6-3-2-4-7-14)16(19)13-21-17(20)10-9-15-8-5-11-22-15/h2-11H,12-13H2,1H3/b10-9+.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 315.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2355389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).