1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one

C25H31NO5S — CID 57208522

IUPAC1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one
SMILESCCOc1c(CC(=O)Cc2ccsc2)c(OCCN2CCCCC2)c(OC)c2occc12
InChIInChI=1S/C25H31NO5S/c1-3-29-22-20-7-12-30-23(20)25(28-2)24(31-13-11-26-9-5-4-6-10-26)21(22)16-19(27)15-18-8-14-32-17-18/h7-8,12,14,17H,3-6,9-11,13,15-16H2,1-2H3
InChIKeyFKZDYMLVGMTWNA-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.12
Rot. Bonds11

About 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one

1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one (PubChem CID 57208522) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one.

Molecular Properties

Compound Name1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one
PubChem CID57208522
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one
SMILESCCOc1c(CC(=O)Cc2ccsc2)c(OCCN2CCCCC2)c(OC)c2occc12
InChIInChI=1S/C25H31NO5S/c1-3-29-22-20-7-12-30-23(20)25(28-2)24(31-13-11-26-9-5-4-6-10-26)21(22)16-19(27)15-18-8-14-32-17-18/h7-8,12,14,17H,3-6,9-11,13,15-16H2,1-2H3
InChIKeyFKZDYMLVGMTWNA-UHFFFAOYSA-N
XLogP5.12
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
CID 3050336
1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
CID 3050337
1-[6-acetyl-7-(2-piperidin-1-ylethoxy)-1-benzofuran-4-yl]ethanone
CID 3021610
1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate
CID 21152554
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 70388362
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429
[4-(2-piperidin-1-ylethoxy)phenyl]-thiophen-3-ylmethanone;hydrochloride
CID 22070931
[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]-thiophen-3-ylmethanone
CID 22443635
1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
CID 18643870
1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11467223
1-[6-[[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11226936
1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
CID 89277936

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one?
The IUPAC name of 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one (CID 57208522) is 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one.
What is the SMILES notation for 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one?
The canonical SMILES for 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one is CCOc1c(CC(=O)Cc2ccsc2)c(OCCN2CCCCC2)c(OC)c2occc12.
What is the InChIKey of 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one?
The InChIKey is FKZDYMLVGMTWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-3-29-22-20-7-12-30-23(20)25(28-2)24(31-13-11-26-9-5-4-6-10-26)21(22)16-19(27)15-18-8-14-32-17-18/h7-8,12,14,17H,3-6,9-11,13,15-16H2,1-2H3.
What are the key properties of 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one?
1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one has a molecular weight of 457.59 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 57208522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).