ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate

C12H16Br2N2O2S — CID 102841745

IUPACethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N2O2S/c1-2-18-12(17)10-6-15-3-4-16(10)7-8-5-9(13)11(14)19-8/h5,10,15H,2-4,6-7H2,1H3
InChIKeyLJPKIDUWFKVFHM-UHFFFAOYSA-N
MW412.15 g/mol
LogP2.61
Rot. Bonds4

About ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate

ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate (PubChem CID 102841745) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
PubChem CID102841745
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Nameethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N2O2S/c1-2-18-12(17)10-6-15-3-4-16(10)7-8-5-9(13)11(14)19-8/h5,10,15H,2-4,6-7H2,1H3
InChIKeyLJPKIDUWFKVFHM-UHFFFAOYSA-N
XLogP2.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate (CID 102841745) is ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1Cc1cc(Br)c(Br)s1.
What is the InChIKey of ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate?
The InChIKey is LJPKIDUWFKVFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c1-2-18-12(17)10-6-15-3-4-16(10)7-8-5-9(13)11(14)19-8/h5,10,15H,2-4,6-7H2,1H3.
What are the key properties of ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate?
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate has a molecular weight of 412.15 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 102841745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).