2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine

C17H17ClN4S — CID 10337602

IUPAC2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc2scc(CN3CCN(c4ncccn4)CC3)c2c1
InChIInChI=1S/C17H17ClN4S/c18-14-2-3-16-15(10-14)13(12-23-16)11-21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10,12H,6-9,11H2
InChIKeyPSOOGMIXFJTEHD-UHFFFAOYSA-N
MW344.87 g/mol
LogP3.67
Rot. Bonds3

About 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 10337602) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID10337602
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc2scc(CN3CCN(c4ncccn4)CC3)c2c1
InChIInChI=1S/C17H17ClN4S/c18-14-2-3-16-15(10-14)13(12-23-16)11-21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10,12H,6-9,11H2
InChIKeyPSOOGMIXFJTEHD-UHFFFAOYSA-N
XLogP3.67
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine (CID 10337602) is 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine is Clc1ccc2scc(CN3CCN(c4ncccn4)CC3)c2c1.
What is the InChIKey of 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is PSOOGMIXFJTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c18-14-2-3-16-15(10-14)13(12-23-16)11-21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10,12H,6-9,11H2.
What are the key properties of 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 344.87 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1-benzothiophen-3-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 10337602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).