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

C17H17NO4S — CID 2105197

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccccc1CNC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO4S/c1-21-15-7-3-2-5-13(15)11-18-16(19)12-22-17(20)9-8-14-6-4-10-23-14/h2-10H,11-12H2,1H3,(H,18,19)/b9-8+
InChIKeyVQLRLQGOHMDZCJ-CMDGGOBGSA-N
MW331.39 g/mol
LogP2.63
Rot. Bonds7

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

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2105197) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2105197
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCOc1ccccc1CNC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO4S/c1-21-15-7-3-2-5-13(15)11-18-16(19)12-22-17(20)9-8-14-6-4-10-23-14/h2-10H,11-12H2,1H3,(H,18,19)/b9-8+
InChIKeyVQLRLQGOHMDZCJ-CMDGGOBGSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.63
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-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2105197) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is COc1ccccc1CNC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is VQLRLQGOHMDZCJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-21-15-7-3-2-5-13(15)11-18-16(19)12-22-17(20)9-8-14-6-4-10-23-14/h2-10H,11-12H2,1H3,(H,18,19)/b9-8+.
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 331.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2105197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).