2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

C25H28ClN3OS — CID 44586976

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIInChI=1S/C25H28ClN3OS/c26-20-8-9-24-23(15-20)19(18-31-24)14-25(30)29-13-12-28(21-6-2-1-3-7-21)17-22(29)16-27-10-4-5-11-27/h1-3,6-9,15,18,22H,4-5,10-14,16-17H2
InChIKeyIJYOWWPKHSRVLX-UHFFFAOYSA-N
MW454.04 g/mol
LogP4.91
Rot. Bonds5

About 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 44586976) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID44586976
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIInChI=1S/C25H28ClN3OS/c26-20-8-9-24-23(15-20)19(18-31-24)14-25(30)29-13-12-28(21-6-2-1-3-7-21)17-22(29)16-27-10-4-5-11-27/h1-3,6-9,15,18,22H,4-5,10-14,16-17H2
InChIKeyIJYOWWPKHSRVLX-UHFFFAOYSA-N
XLogP4.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.04
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (CID 44586976) is 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)CC1CN1CCCC1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is IJYOWWPKHSRVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c26-20-8-9-24-23(15-20)19(18-31-24)14-25(30)29-13-12-28(21-6-2-1-3-7-21)17-22(29)16-27-10-4-5-11-27/h1-3,6-9,15,18,22H,4-5,10-14,16-17H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 454.04 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 44586976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).