5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine

C19H20Br2N2S — CID 174945955

IUPAC5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine
SMILESBrc1ccc2sccc2c1.Brc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C11H15BrN2.C8H5BrS/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14;9-7-1-2-8-6(5-7)3-4-10-8/h1-3,8,13H,4-7,9H2;1-5H
InChIKeyVIDYJLMVEQWTMR-UHFFFAOYSA-N
MW468.26 g/mol
LogP5.52
Rot. Bonds2

About 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine

5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine (PubChem CID 174945955) has the molecular formula C19H20Br2N2S and a molecular weight of 468.26 g/mol. Its IUPAC name is 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine.

Molecular Properties

Compound Name5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine
PubChem CID174945955
Molecular FormulaC19H20Br2N2S
Molecular Weight468.26 g/mol
Exact Mass465.97
IUPAC Name5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine
SMILESBrc1ccc2sccc2c1.Brc1cccc(CN2CCNCC2)c1
InChIInChI=1S/C11H15BrN2.C8H5BrS/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14;9-7-1-2-8-6(5-7)3-4-10-8/h1-3,8,13H,4-7,9H2;1-5H
InChIKeyVIDYJLMVEQWTMR-UHFFFAOYSA-N
XLogP5.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.26
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine?
The IUPAC name of 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine (CID 174945955) is 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine.
What is the SMILES notation for 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine?
The canonical SMILES for 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine is Brc1ccc2sccc2c1.Brc1cccc(CN2CCNCC2)c1.
What is the InChIKey of 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine?
The InChIKey is VIDYJLMVEQWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2.C8H5BrS/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14;9-7-1-2-8-6(5-7)3-4-10-8/h1-3,8,13H,4-7,9H2;1-5H.
What are the key properties of 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine?
5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine has a molecular weight of 468.26 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzothiophene;1-[(3-bromophenyl)methyl]piperazine is sourced from PubChem (CID 174945955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).