[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate

C17H18N2O3S — CID 8631185

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-16(13-22-17(21)15-7-4-12-23-15)19-10-8-18(9-11-19)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyUVQPTHQFUFDBNO-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.25
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate (PubChem CID 8631185) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate
PubChem CID8631185
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-16(13-22-17(21)15-7-4-12-23-15)19-10-8-18(9-11-19)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyUVQPTHQFUFDBNO-UHFFFAOYSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate (CID 8631185) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate?
The InChIKey is UVQPTHQFUFDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-16(13-22-17(21)15-7-4-12-23-15)19-10-8-18(9-11-19)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 8631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).