ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate

C15H20N2O3S — CID 107877674

IUPACethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-15(19)17-7-5-16(6-8-17)11-14-10-13(12-21-14)4-3-9-18/h10,12,18H,2,5-9,11H2,1H3
InChIKeyFQMJVPOLNGPHGL-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.37
Rot. Bonds3

About ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 107877674) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
PubChem CID107877674
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-15(19)17-7-5-16(6-8-17)11-14-10-13(12-21-14)4-3-9-18/h10,12,18H,2,5-9,11H2,1H3
InChIKeyFQMJVPOLNGPHGL-UHFFFAOYSA-N
XLogP1.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate (CID 107877674) is ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(C#CCO)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is FQMJVPOLNGPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-20-15(19)17-7-5-16(6-8-17)11-14-10-13(12-21-14)4-3-9-18/h10,12,18H,2,5-9,11H2,1H3.
What are the key properties of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).