6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

C18H21N3OS — CID 11023903

IUPAC6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
InChIInChI=1S/C18H21N3OS/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2
InChIKeyJCHGHOIRBKRLFX-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.71
Rot. Bonds3

About 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one

6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 11023903) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID11023903
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
InChIInChI=1S/C18H21N3OS/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2
InChIKeyJCHGHOIRBKRLFX-UHFFFAOYSA-N
XLogP2.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 11023903) is 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21.
What is the InChIKey of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is JCHGHOIRBKRLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-16-11-14(12-17-15(16)4-10-23-17)13-20-6-8-21(9-7-20)18-3-1-2-5-19-18/h1-5,10,14H,6-9,11-13H2.
What are the key properties of 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 327.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 11023903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).