1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride

C22H27Cl3N2O2S — CID 21183860

IUPAC1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCC(O)c2csc3ccc(Cl)cc23)CC1.Cl.Cl
InChIInChI=1S/C22H25ClN2O2S.2ClH/c1-27-21-5-3-2-4-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-7-6-16(23)14-17(18)22;;/h2-7,14-15,20,26H,8-13H2,1H3;2*1H
InChIKeyNEGNBHLPJFCWGS-UHFFFAOYSA-N
MW489.90 g/mol
LogP5.65
Rot. Bonds6

About 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride

1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride (PubChem CID 21183860) has the molecular formula C22H27Cl3N2O2S and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride
PubChem CID21183860
Molecular FormulaC22H27Cl3N2O2S
Molecular Weight489.90 g/mol
Exact Mass488.09
IUPAC Name1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCC(O)c2csc3ccc(Cl)cc23)CC1.Cl.Cl
InChIInChI=1S/C22H25ClN2O2S.2ClH/c1-27-21-5-3-2-4-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-7-6-16(23)14-17(18)22;;/h2-7,14-15,20,26H,8-13H2,1H3;2*1H
InChIKeyNEGNBHLPJFCWGS-UHFFFAOYSA-N
XLogP5.65
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride?
The IUPAC name of 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride (CID 21183860) is 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride.
What is the SMILES notation for 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride?
The canonical SMILES for 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride is COc1ccccc1N1CCN(CCC(O)c2csc3ccc(Cl)cc23)CC1.Cl.Cl.
What is the InChIKey of 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride?
The InChIKey is NEGNBHLPJFCWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S.2ClH/c1-27-21-5-3-2-4-19(21)25-12-10-24(11-13-25)9-8-20(26)18-15-28-22-7-6-16(23)14-17(18)22;;/h2-7,14-15,20,26H,8-13H2,1H3;2*1H.
What are the key properties of 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride?
1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride has a molecular weight of 489.90 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;dihydrochloride is sourced from PubChem (CID 21183860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).