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

C26H32N2O3S — CID 21471909

IUPAC1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
SMILESCCc1c(CCN2CCC(c3coc4cc(O)ccc34)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C26H32N2O3S/c1-3-20-22-8-13-28(17(2)29)15-26(22)32-25(20)9-12-27-10-6-18(7-11-27)23-16-31-24-14-19(30)4-5-21(23)24/h4-5,14,16,18,30H,3,6-13,15H2,1-2H3
InChIKeyFEIGGTREAASKSE-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.09
Rot. Bonds5

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

1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (PubChem CID 21471909) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
PubChem CID21471909
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
SMILESCCc1c(CCN2CCC(c3coc4cc(O)ccc34)CC2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C26H32N2O3S/c1-3-20-22-8-13-28(17(2)29)15-26(22)32-25(20)9-12-27-10-6-18(7-11-27)23-16-31-24-14-19(30)4-5-21(23)24/h4-5,14,16,18,30H,3,6-13,15H2,1-2H3
InChIKeyFEIGGTREAASKSE-UHFFFAOYSA-N
XLogP5.09
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-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-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (CID 21471909) is 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-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-(6-hydroxy-1-benzofuran-3-yl)piperidin-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-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is CCc1c(CCN2CCC(c3coc4cc(O)ccc34)CC2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
The InChIKey is FEIGGTREAASKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-20-22-8-13-28(17(2)29)15-26(22)32-25(20)9-12-27-10-6-18(7-11-27)23-16-31-24-14-19(30)4-5-21(23)24/h4-5,14,16,18,30H,3,6-13,15H2,1-2H3.
What are the key properties of 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?
1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone has a molecular weight of 452.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[2-[4-(6-hydroxy-1-benzofuran-3-yl)piperidin-1-yl]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 21471909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).