but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine

C16H17FN2O4S — CID 68831677

IUPACbut-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine
SMILESFc1ccc2c(N3CCNCC3)csc2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H13FN2S.C4H4O4/c13-9-1-2-10-11(8-16-12(10)7-9)15-5-3-14-4-6-15;5-3(6)1-2-4(7)8/h1-2,7-8,14H,3-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyPBNIBAIDXFXFEW-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.16
Rot. Bonds3

About but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine

but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine (PubChem CID 68831677) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine
PubChem CID68831677
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Namebut-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine
SMILESFc1ccc2c(N3CCNCC3)csc2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H13FN2S.C4H4O4/c13-9-1-2-10-11(8-16-12(10)7-9)15-5-3-14-4-6-15;5-3(6)1-2-4(7)8/h1-2,7-8,14H,3-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyPBNIBAIDXFXFEW-UHFFFAOYSA-N
XLogP2.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine?
The IUPAC name of but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine (CID 68831677) is but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine.
What is the SMILES notation for but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine?
The canonical SMILES for but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine is Fc1ccc2c(N3CCNCC3)csc2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine?
The InChIKey is PBNIBAIDXFXFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S.C4H4O4/c13-9-1-2-10-11(8-16-12(10)7-9)15-5-3-14-4-6-15;5-3(6)1-2-4(7)8/h1-2,7-8,14H,3-6H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine?
but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine has a molecular weight of 352.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(6-fluoro-1-benzothiophen-3-yl)piperazine is sourced from PubChem (CID 68831677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).