[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

C18H18Cl3NO3S — CID 23987704

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)C1
InChIInChI=1S/C18H18Cl3NO3S/c1-9-3-10(2)7-22(6-9)14(23)8-25-18(24)17-16(21)15-12(20)4-11(19)5-13(15)26-17/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyBIOWHTOOPOFZAI-UHFFFAOYSA-N
MW434.77 g/mol
LogP5.52
Rot. Bonds3

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 23987704) has the molecular formula C18H18Cl3NO3S and a molecular weight of 434.77 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
PubChem CID23987704
Molecular FormulaC18H18Cl3NO3S
Molecular Weight434.77 g/mol
Exact Mass433.01
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)C1
InChIInChI=1S/C18H18Cl3NO3S/c1-9-3-10(2)7-22(6-9)14(23)8-25-18(24)17-16(21)15-12(20)4-11(19)5-13(15)26-17/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyBIOWHTOOPOFZAI-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.77
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 23989685
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23990740
ethyl 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 132590861
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062020
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568600
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125410
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7633811
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 7633803
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617430
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2363984

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 23987704) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CC1CC(C)CN(C(=O)COC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The InChIKey is BIOWHTOOPOFZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3NO3S/c1-9-3-10(2)7-22(6-9)14(23)8-25-18(24)17-16(21)15-12(20)4-11(19)5-13(15)26-17/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 434.77 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23987704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).