ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate

C23H23NO6S — CID 4912471

IUPACethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)C1
InChIInChI=1S/C23H23NO6S/c1-2-28-23(27)15-5-3-9-24(13-15)21(25)14-29-16-7-8-18-19(11-16)30-20(22(18)26)12-17-6-4-10-31-17/h4,6-8,10-12,15H,2-3,5,9,13-14H2,1H3
InChIKeyBCVOOGNWCWUOPG-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.54
Rot. Bonds6

About ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate (PubChem CID 4912471) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
PubChem CID4912471
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Nameethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)C1
InChIInChI=1S/C23H23NO6S/c1-2-28-23(27)15-5-3-9-24(13-15)21(25)14-29-16-7-8-18-19(11-16)30-20(22(18)26)12-17-6-4-10-31-17/h4,6-8,10-12,15H,2-3,5,9,13-14H2,1H3
InChIKeyBCVOOGNWCWUOPG-UHFFFAOYSA-N
XLogP3.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6228985
ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
CID 6222113
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4975293
ethyl 1-[2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4912099
ethyl 1-[2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4901574
[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 945808
ethyl (3R)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidine-3-carboxylate
CID 51969368
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 97263072
3-hydroxy-2-[[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]amino]propanoic acid
CID 4976476

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate (CID 4912471) is ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)C1.
What is the InChIKey of ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?
The InChIKey is BCVOOGNWCWUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-2-28-23(27)15-5-3-9-24(13-15)21(25)14-29-16-7-8-18-19(11-16)30-20(22(18)26)12-17-6-4-10-31-17/h4,6-8,10-12,15H,2-3,5,9,13-14H2,1H3.
What are the key properties of ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 4912471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).