[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C18H19NO5S — CID 2481996

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C18H19NO5S/c1-22-14-6-7-16(23-2)13(10-14)5-8-18(21)24-12-17(20)19-11-15-4-3-9-25-15/h3-10H,11-12H2,1-2H3,(H,19,20)/b8-5+
InChIKeyLPIYECWPTXMGFK-VMPITWQZSA-N
MW361.42 g/mol
LogP2.64
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2481996) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2481996
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C18H19NO5S/c1-22-14-6-7-16(23-2)13(10-14)5-8-18(21)24-12-17(20)19-11-15-4-3-9-25-15/h3-10H,11-12H2,1-2H3,(H,19,20)/b8-5+
InChIKeyLPIYECWPTXMGFK-VMPITWQZSA-N
XLogP2.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.64
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 [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 2481996) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LPIYECWPTXMGFK-VMPITWQZSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-22-14-6-7-16(23-2)13(10-14)5-8-18(21)24-12-17(20)19-11-15-4-3-9-25-15/h3-10H,11-12H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 361.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2481996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).