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

C18H18Cl3NO3S — CID 23990740

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C18H18Cl3NO3S/c1-9-4-3-5-10(2)22(9)14(23)8-25-18(24)17-16(21)15-12(20)6-11(19)7-13(15)26-17/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyWSFSZIOSWSJSKL-UHFFFAOYSA-N
MW434.77 g/mol
LogP5.81
Rot. Bonds3

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

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (PubChem CID 23990740) has the molecular formula C18H18Cl3NO3S and a molecular weight of 434.77 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
PubChem CID23990740
Molecular FormulaC18H18Cl3NO3S
Molecular Weight434.77 g/mol
Exact Mass433.01
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C18H18Cl3NO3S/c1-9-4-3-5-10(2)22(9)14(23)8-25-18(24)17-16(21)15-12(20)6-11(19)7-13(15)26-17/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyWSFSZIOSWSJSKL-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate (CID 23990740) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is CC1CCCC(C)N1C(=O)COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
The InChIKey is WSFSZIOSWSJSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3NO3S/c1-9-4-3-5-10(2)22(9)14(23)8-25-18(24)17-16(21)15-12(20)6-11(19)7-13(15)26-17/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate has a molecular weight of 434.77 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23990740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).