[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C18H19ClFNO3S — CID 2357974

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H19ClFNO3S/c1-10-4-3-5-11(2)21(10)15(22)9-24-18(23)17-16(19)13-7-6-12(20)8-14(13)25-17/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1
InChIKeyBEUSSTFODAWOHX-GHMZBOCLSA-N
MW383.87 g/mol
LogP4.64
Rot. Bonds3

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2357974) has the molecular formula C18H19ClFNO3S and a molecular weight of 383.87 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2357974
Molecular FormulaC18H19ClFNO3S
Molecular Weight383.87 g/mol
Exact Mass383.08
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H19ClFNO3S/c1-10-4-3-5-11(2)21(10)15(22)9-24-18(23)17-16(19)13-7-6-12(20)8-14(13)25-17/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1
InChIKeyBEUSSTFODAWOHX-GHMZBOCLSA-N
XLogP4.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2357974) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is BEUSSTFODAWOHX-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H19ClFNO3S/c1-10-4-3-5-11(2)21(10)15(22)9-24-18(23)17-16(19)13-7-6-12(20)8-14(13)25-17/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 383.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2357974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).