2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one

C31H30F2N2O2S — CID 87261898

IUPAC2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one
SMILESO=C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C31H30F2N2O2S/c32-26-9-5-23(6-10-26)31(24-7-11-27(33)12-8-24)37-20-19-35-17-15-34(16-18-35)14-13-25(21-36)29-22-38-30-4-2-1-3-28(29)30/h1-12,22,31H,13-20H2
InChIKeyVMGIKBHIYOAPEW-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.21
Rot. Bonds10

About 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one

2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one (PubChem CID 87261898) has the molecular formula C31H30F2N2O2S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one
PubChem CID87261898
Molecular FormulaC31H30F2N2O2S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC Name2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one
SMILESO=C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C31H30F2N2O2S/c32-26-9-5-23(6-10-26)31(24-7-11-27(33)12-8-24)37-20-19-35-17-15-34(16-18-35)14-13-25(21-36)29-22-38-30-4-2-1-3-28(29)30/h1-12,22,31H,13-20H2
InChIKeyVMGIKBHIYOAPEW-UHFFFAOYSA-N
XLogP6.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one (CID 87261898) is 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one is O=C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one?
The InChIKey is VMGIKBHIYOAPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O2S/c32-26-9-5-23(6-10-26)31(24-7-11-27(33)12-8-24)37-20-19-35-17-15-34(16-18-35)14-13-25(21-36)29-22-38-30-4-2-1-3-28(29)30/h1-12,22,31H,13-20H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one?
2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one has a molecular weight of 532.66 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]but-1-en-1-one is sourced from PubChem (CID 87261898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).