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

C32H32F2N2O2S — CID 87261822

IUPAC2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one
SMILESCC(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=C=O)c1csc2ccccc12
InChIInChI=1S/C32H32F2N2O2S/c1-23(29(21-37)30-22-39-31-5-3-2-4-28(30)31)20-36-16-14-35(15-17-36)18-19-38-32(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h2-13,22-23,32H,14-20H2,1H3
InChIKeyZEGFTVQPQYVHAG-UHFFFAOYSA-N
MW546.68 g/mol
LogP6.45
Rot. Bonds10

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

2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one (PubChem CID 87261822) has the molecular formula C32H32F2N2O2S and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one
PubChem CID87261822
Molecular FormulaC32H32F2N2O2S
Molecular Weight546.68 g/mol
Exact Mass546.22
IUPAC Name2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one
SMILESCC(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=C=O)c1csc2ccccc12
InChIInChI=1S/C32H32F2N2O2S/c1-23(29(21-37)30-22-39-31-5-3-2-4-28(30)31)20-36-16-14-35(15-17-36)18-19-38-32(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h2-13,22-23,32H,14-20H2,1H3
InChIKeyZEGFTVQPQYVHAG-UHFFFAOYSA-N
XLogP6.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.45
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]-3-methylbut-1-en-1-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one (CID 87261822) is 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-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]-3-methylbut-1-en-1-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one is CC(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=C=O)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one?
The InChIKey is ZEGFTVQPQYVHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O2S/c1-23(29(21-37)30-22-39-31-5-3-2-4-28(30)31)20-36-16-14-35(15-17-36)18-19-38-32(24-6-10-26(33)11-7-24)25-8-12-27(34)13-9-25/h2-13,22-23,32H,14-20H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one?
2-(1-benzothiophen-3-yl)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-methylbut-1-en-1-one has a molecular weight of 546.68 g/mol, XLogP of 6.45, 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]-3-methylbut-1-en-1-one is sourced from PubChem (CID 87261822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).