1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

C25H30FN3O2S — CID 21471897

IUPAC1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
SMILESCCc1c(CCN2CCN(c3coc4c(F)cccc34)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C25H30FN3O2S/c1-3-18-19-7-10-29(17(2)30)15-24(19)32-23(18)8-9-27-11-13-28(14-12-27)22-16-31-25-20(22)5-4-6-21(25)26/h4-6,16H,3,7-15H2,1-2H3
InChIKeyKRPFLWZPPAHVLL-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.47
Rot. Bonds5

About 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (PubChem CID 21471897) has the molecular formula C25H30FN3O2S and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
PubChem CID21471897
Molecular FormulaC25H30FN3O2S
Molecular Weight455.60 g/mol
Exact Mass455.20
IUPAC Name1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
SMILESCCc1c(CCN2CCN(c3coc4c(F)cccc34)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C25H30FN3O2S/c1-3-18-19-7-10-29(17(2)30)15-24(19)32-23(18)8-9-27-11-13-28(14-12-27)22-16-31-25-20(22)5-4-6-21(25)26/h4-6,16H,3,7-15H2,1-2H3
InChIKeyKRPFLWZPPAHVLL-UHFFFAOYSA-N
XLogP4.47
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (CID 21471897) is 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is CCc1c(CCN2CCN(c3coc4c(F)cccc34)CC2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The InChIKey is KRPFLWZPPAHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S/c1-3-18-19-7-10-29(17(2)30)15-24(19)32-23(18)8-9-27-11-13-28(14-12-27)22-16-31-25-20(22)5-4-6-21(25)26/h4-6,16H,3,7-15H2,1-2H3.
What are the key properties of 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone has a molecular weight of 455.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[2-[4-(7-fluoro-1-benzofuran-3-yl)piperazin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 21471897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).