ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

C20H22FNO5S — CID 9062022

IUPACethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cccc(F)c3c2C)CC1
InChIInChI=1S/C20H22FNO5S/c1-3-26-19(24)13-7-9-22(10-8-13)16(23)11-27-20(25)18-12(2)17-14(21)5-4-6-15(17)28-18/h4-6,13H,3,7-11H2,1-2H3
InChIKeyKXYLYXDSEXWSOE-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.31
Rot. Bonds5

About ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 9062022) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID9062022
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Nameethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cccc(F)c3c2C)CC1
InChIInChI=1S/C20H22FNO5S/c1-3-26-19(24)13-7-9-22(10-8-13)16(23)11-27-20(25)18-12(2)17-14(21)5-4-6-15(17)28-18/h4-6,13H,3,7-11H2,1-2H3
InChIKeyKXYLYXDSEXWSOE-UHFFFAOYSA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062020
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062125
ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 23989685
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945073
ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
CID 90605738
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040
ethyl 1-[2-(1,5-dimethylpyrrole-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55449417
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 9062022) is ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cccc(F)c3c2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is KXYLYXDSEXWSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-3-26-19(24)13-7-9-22(10-8-13)16(23)11-27-20(25)18-12(2)17-14(21)5-4-6-15(17)28-18/h4-6,13H,3,7-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 9062022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).