methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate

C17H15NO5S — CID 9463191

IUPACmethyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H15NO5S/c1-22-17(21)13-6-2-3-7-14(13)18-15(19)11-23-16(20)9-8-12-5-4-10-24-12/h2-10H,11H2,1H3,(H,18,19)/b9-8+
InChIKeyWVGJMQIAECUQFV-CMDGGOBGSA-N
MW345.38 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate

methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 9463191) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID9463191
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Namemethyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H15NO5S/c1-22-17(21)13-6-2-3-7-14(13)18-15(19)11-23-16(20)9-8-12-5-4-10-24-12/h2-10H,11H2,1H3,(H,18,19)/b9-8+
InChIKeyWVGJMQIAECUQFV-CMDGGOBGSA-N
XLogP2.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate (CID 9463191) is methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is WVGJMQIAECUQFV-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-22-17(21)13-6-2-3-7-14(13)18-15(19)11-23-16(20)9-8-12-5-4-10-24-12/h2-10H,11H2,1H3,(H,18,19)/b9-8+.
What are the key properties of methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 345.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(E)-3-thiophen-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 9463191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).