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

C20H23ClN4O2S2 — CID 2812709

IUPAC2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine
SMILESCCCc1cnc(N2CCN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)CC2)nc1
InChIInChI=1S/C20H23ClN4O2S2/c1-3-4-15-12-22-20(23-13-15)24-7-9-25(10-8-24)29(26,27)19-14(2)17-11-16(21)5-6-18(17)28-19/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyQJGGZCATBYQIDF-UHFFFAOYSA-N
MW451.02 g/mol
LogP4.12
Rot. Bonds5

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

2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine (PubChem CID 2812709) has the molecular formula C20H23ClN4O2S2 and a molecular weight of 451.02 g/mol. Its IUPAC name is 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine
PubChem CID2812709
Molecular FormulaC20H23ClN4O2S2
Molecular Weight451.02 g/mol
Exact Mass450.10
IUPAC Name2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine
SMILESCCCc1cnc(N2CCN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)CC2)nc1
InChIInChI=1S/C20H23ClN4O2S2/c1-3-4-15-12-22-20(23-13-15)24-7-9-25(10-8-24)29(26,27)19-14(2)17-11-16(21)5-6-18(17)28-19/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyQJGGZCATBYQIDF-UHFFFAOYSA-N
XLogP4.12
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.02
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine?
The IUPAC name of 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine (CID 2812709) is 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine.
What is the SMILES notation for 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine?
The canonical SMILES for 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine is CCCc1cnc(N2CCN(S(=O)(=O)c3sc4ccc(Cl)cc4c3C)CC2)nc1.
What is the InChIKey of 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine?
The InChIKey is QJGGZCATBYQIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S2/c1-3-4-15-12-22-20(23-13-15)24-7-9-25(10-8-24)29(26,27)19-14(2)17-11-16(21)5-6-18(17)28-19/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine?
2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine has a molecular weight of 451.02 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-5-propylpyrimidine is sourced from PubChem (CID 2812709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).