methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate

C18H17NO5S — CID 6213369

IUPACmethyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H17NO5S/c1-23-18(22)14-7-4-13(5-8-14)6-9-17(21)24-12-16(20)19-11-15-3-2-10-25-15/h2-10H,11-12H2,1H3,(H,19,20)/b9-6+
InChIKeyKXRRYZSWEWWFAP-RMKNXTFCSA-N
MW359.40 g/mol
LogP2.41
Rot. Bonds7

About methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate (PubChem CID 6213369) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate
PubChem CID6213369
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Namemethyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H17NO5S/c1-23-18(22)14-7-4-13(5-8-14)6-9-17(21)24-12-16(20)19-11-15-3-2-10-25-15/h2-10H,11-12H2,1H3,(H,19,20)/b9-6+
InChIKeyKXRRYZSWEWWFAP-RMKNXTFCSA-N
XLogP2.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.41
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 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate (CID 6213369) is methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate?
The InChIKey is KXRRYZSWEWWFAP-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-23-18(22)14-7-4-13(5-8-14)6-9-17(21)24-12-16(20)19-11-15-3-2-10-25-15/h2-10H,11-12H2,1H3,(H,19,20)/b9-6+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate has a molecular weight of 359.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]prop-1-enyl]benzoate is sourced from PubChem (CID 6213369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).