(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride

C20H23ClN2O3S — CID 70008490

IUPAC(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1cccc(N2CCN(C(=O)c3cccc4c3C=CS4(O)O)CC2)c1.Cl
InChIInChI=1S/C20H22N2O3S.ClH/c1-15-4-2-5-16(14-15)21-9-11-22(12-10-21)20(23)18-6-3-7-19-17(18)8-13-26(19,24)25;/h2-8,13-14,24-25H,9-12H2,1H3;1H
InChIKeyNMWPPDONCSXHKL-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.47
Rot. Bonds2

About (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 70008490) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID70008490
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1cccc(N2CCN(C(=O)c3cccc4c3C=CS4(O)O)CC2)c1.Cl
InChIInChI=1S/C20H22N2O3S.ClH/c1-15-4-2-5-16(14-15)21-9-11-22(12-10-21)20(23)18-6-3-7-19-17(18)8-13-26(19,24)25;/h2-8,13-14,24-25H,9-12H2,1H3;1H
InChIKeyNMWPPDONCSXHKL-UHFFFAOYSA-N
XLogP4.47
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 70007675
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110766171
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
[4-(3-methylphenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 27040790
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile
CID 94805588
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 70008666
(2-methyl-1H-benzimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110701045
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride (CID 70008490) is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride is Cc1cccc(N2CCN(C(=O)c3cccc4c3C=CS4(O)O)CC2)c1.Cl.
What is the InChIKey of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is NMWPPDONCSXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S.ClH/c1-15-4-2-5-16(14-15)21-9-11-22(12-10-21)20(23)18-6-3-7-19-17(18)8-13-26(19,24)25;/h2-8,13-14,24-25H,9-12H2,1H3;1H.
What are the key properties of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride?
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 406.94 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 70008490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).