1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone

C20H20N2OS — CID 15700644

IUPAC1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(-c3ccccc3)sc3ccccc23)CC1
InChIInChI=1S/C20H20N2OS/c1-15(23)21-11-13-22(14-12-21)19-17-9-5-6-10-18(17)24-20(19)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
InChIKeyNCTZQYXTBCRRJV-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.24
Rot. Bonds2

About 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone

1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone (PubChem CID 15700644) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone
PubChem CID15700644
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(-c3ccccc3)sc3ccccc23)CC1
InChIInChI=1S/C20H20N2OS/c1-15(23)21-11-13-22(14-12-21)19-17-9-5-6-10-18(17)24-20(19)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
InChIKeyNCTZQYXTBCRRJV-UHFFFAOYSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone (CID 15700644) is 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c(-c3ccccc3)sc3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone?
The InChIKey is NCTZQYXTBCRRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-15(23)21-11-13-22(14-12-21)19-17-9-5-6-10-18(17)24-20(19)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3.
What are the key properties of 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone?
1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenyl-1-benzothiophen-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 15700644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).