[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate

C21H19N3O4S — CID 8587304

IUPAC[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESN#Cc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H19N3O4S/c22-14-17-5-3-16(4-6-17)7-8-20(26)28-15-19(25)23-9-11-24(12-10-23)21(27)18-2-1-13-29-18/h1-8,13H,9-12,15H2/b8-7+
InChIKeyUBNXVYFZUMADJR-BQYQJAHWSA-N
MW409.47 g/mol
LogP2.16
Rot. Bonds5

About [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate (PubChem CID 8587304) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
PubChem CID8587304
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESN#Cc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H19N3O4S/c22-14-17-5-3-16(4-6-17)7-8-20(26)28-15-19(25)23-9-11-24(12-10-23)21(27)18-2-1-13-29-18/h1-8,13H,9-12,15H2/b8-7+
InChIKeyUBNXVYFZUMADJR-BQYQJAHWSA-N
XLogP2.16
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
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-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate (CID 8587304) is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate is N#Cc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
The InChIKey is UBNXVYFZUMADJR-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H19N3O4S/c22-14-17-5-3-16(4-6-17)7-8-20(26)28-15-19(25)23-9-11-24(12-10-23)21(27)18-2-1-13-29-18/h1-8,13H,9-12,15H2/b8-7+.
What are the key properties of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate?
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate has a molecular weight of 409.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 8587304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).