3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one

C20H20ClN2OS+ — CID 7552734

IUPAC3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one
SMILESO=c1c(N2CC[NH+](Cc3ccccc3)CC2)csc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2OS/c21-16-6-7-19-17(12-16)20(24)18(14-25-19)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2/p+1
InChIKeyLPXWRTJRVLTKOZ-UHFFFAOYSA-O
MW371.91 g/mol
LogP2.82
Rot. Bonds3

About 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one

3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one (PubChem CID 7552734) has the molecular formula C20H20ClN2OS+ and a molecular weight of 371.91 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one.

Molecular Properties

Compound Name3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one
PubChem CID7552734
Molecular FormulaC20H20ClN2OS+
Molecular Weight371.91 g/mol
Exact Mass371.10
IUPAC Name3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one
SMILESO=c1c(N2CC[NH+](Cc3ccccc3)CC2)csc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2OS/c21-16-6-7-19-17(12-16)20(24)18(14-25-19)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2/p+1
InChIKeyLPXWRTJRVLTKOZ-UHFFFAOYSA-O
XLogP2.82
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one?
The IUPAC name of 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one (CID 7552734) is 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one.
What is the SMILES notation for 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one?
The canonical SMILES for 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one is O=c1c(N2CC[NH+](Cc3ccccc3)CC2)csc2ccc(Cl)cc12.
What is the InChIKey of 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one?
The InChIKey is LPXWRTJRVLTKOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2OS/c21-16-6-7-19-17(12-16)20(24)18(14-25-19)23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2/p+1.
What are the key properties of 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one?
3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one has a molecular weight of 371.91 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one is sourced from PubChem (CID 7552734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).