6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

C20H25ClN2O2S — CID 45261140

IUPAC6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15;/h2-6,11,15H,7-10,12-14H2,1H3;1H
InChIKeyNSYIDULTOJYDIU-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.75
Rot. Bonds4

About 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45261140) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45261140
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15;/h2-6,11,15H,7-10,12-14H2,1H3;1H
InChIKeyNSYIDULTOJYDIU-UHFFFAOYSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45261140) is 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl.
What is the InChIKey of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is NSYIDULTOJYDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.ClH/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15;/h2-6,11,15H,7-10,12-14H2,1H3;1H.
What are the key properties of 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 45261140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).