ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

C19H18Cl3NO5S — CID 23989685

IUPACethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C19H18Cl3NO5S/c1-2-27-18(25)10-3-5-23(6-4-10)14(24)9-28-19(26)17-16(22)15-12(21)7-11(20)8-13(15)29-17/h7-8,10H,2-6,9H2,1H3
InChIKeyUUEHSMOEQADRBR-UHFFFAOYSA-N
MW478.78 g/mol
LogP4.82
Rot. Bonds5

About ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 23989685) has the molecular formula C19H18Cl3NO5S and a molecular weight of 478.78 g/mol. Its IUPAC name is ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID23989685
Molecular FormulaC19H18Cl3NO5S
Molecular Weight478.78 g/mol
Exact Mass477.00
IUPAC Nameethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C19H18Cl3NO5S/c1-2-27-18(25)10-3-5-23(6-4-10)14(24)9-28-19(26)17-16(22)15-12(21)7-11(20)8-13(15)29-17/h7-8,10H,2-6,9H2,1H3
InChIKeyUUEHSMOEQADRBR-UHFFFAOYSA-N
XLogP4.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(3,4,6-trichloro-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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23987704
ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 132590861
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23990740
ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9062022
ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4071835
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 29242423
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 35776823
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 23989685) is ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1.
What is the InChIKey of ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is UUEHSMOEQADRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO5S/c1-2-27-18(25)10-3-5-23(6-4-10)14(24)9-28-19(26)17-16(22)15-12(21)7-11(20)8-13(15)29-17/h7-8,10H,2-6,9H2,1H3.
What are the key properties of ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 478.78 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 23989685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).