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

C19H23N3OS — CID 11121409

IUPAC5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H23N3OS/c23-19-15(4-5-17-16(19)7-14-24-17)6-9-21-10-12-22(13-11-21)18-3-1-2-8-20-18/h1-3,7-8,14-15H,4-6,9-13H2
InChIKeyIPJFWVDFCLGEQX-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.10
Rot. Bonds4

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

5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 11121409) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID11121409
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H23N3OS/c23-19-15(4-5-17-16(19)7-14-24-17)6-9-21-10-12-22(13-11-21)18-3-1-2-8-20-18/h1-3,7-8,14-15H,4-6,9-13H2
InChIKeyIPJFWVDFCLGEQX-UHFFFAOYSA-N
XLogP3.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 11121409) is 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is IPJFWVDFCLGEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-19-15(4-5-17-16(19)7-14-24-17)6-9-21-10-12-22(13-11-21)18-3-1-2-8-20-18/h1-3,7-8,14-15H,4-6,9-13H2.
What are the key properties of 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 341.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 11121409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).