methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate

C12H15BrN2O3S — CID 110803421

IUPACmethyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-18-12(17)15-4-2-14(3-5-15)11(16)7-10-6-9(13)8-19-10/h6,8H,2-5,7H2,1H3
InChIKeyIIQUDAAYOBHBRR-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.96
Rot. Bonds2

About methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate

methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110803421) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID110803421
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Namemethyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-18-12(17)15-4-2-14(3-5-15)11(16)7-10-6-9(13)8-19-10/h6,8H,2-5,7H2,1H3
InChIKeyIIQUDAAYOBHBRR-UHFFFAOYSA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate (CID 110803421) is methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2cc(Br)cs2)CC1.
What is the InChIKey of methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is IIQUDAAYOBHBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-18-12(17)15-4-2-14(3-5-15)11(16)7-10-6-9(13)8-19-10/h6,8H,2-5,7H2,1H3.
What are the key properties of methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate?
methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 347.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110803421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).