[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C16H14N2O5S — CID 2411982

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C16H14N2O5S/c19-15(17-10-14-2-1-9-24-14)11-23-16(20)8-5-12-3-6-13(7-4-12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-5+
InChIKeyYOZPGGGDHOHANS-VMPITWQZSA-N
MW346.36 g/mol
LogP2.53
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2411982) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2411982
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C16H14N2O5S/c19-15(17-10-14-2-1-9-24-14)11-23-16(20)8-5-12-3-6-13(7-4-12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-5+
InChIKeyYOZPGGGDHOHANS-VMPITWQZSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2411982) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is YOZPGGGDHOHANS-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-15(17-10-14-2-1-9-24-14)11-23-16(20)8-5-12-3-6-13(7-4-12)18(21)22/h1-9H,10-11H2,(H,17,19)/b8-5+.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 346.36 g/mol, XLogP of 2.53, 7 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-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2411982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).