4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid

C13H12F2N2O2S — CID 23112467

IUPAC4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c(F)sc3cc(F)ccc23)CC1
InChIInChI=1S/C13H12F2N2O2S/c14-8-1-2-9-10(7-8)20-12(15)11(9)16-3-5-17(6-4-16)13(18)19/h1-2,7H,3-6H2,(H,18,19)
InChIKeyRUGZBCILHTYHBQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.98
Rot. Bonds1

About 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid

4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid (PubChem CID 23112467) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid
PubChem CID23112467
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c(F)sc3cc(F)ccc23)CC1
InChIInChI=1S/C13H12F2N2O2S/c14-8-1-2-9-10(7-8)20-12(15)11(9)16-3-5-17(6-4-16)13(18)19/h1-2,7H,3-6H2,(H,18,19)
InChIKeyRUGZBCILHTYHBQ-UHFFFAOYSA-N
XLogP2.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid (CID 23112467) is 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2c(F)sc3cc(F)ccc23)CC1.
What is the InChIKey of 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid?
The InChIKey is RUGZBCILHTYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-8-1-2-9-10(7-8)20-12(15)11(9)16-3-5-17(6-4-16)13(18)19/h1-2,7H,3-6H2,(H,18,19).
What are the key properties of 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid?
4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid has a molecular weight of 298.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-1-benzothiophen-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 23112467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).