[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C18H20FNO3S — CID 9062125

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC[C@@H](C)C2)sc2cccc(F)c12
InChIInChI=1S/C18H20FNO3S/c1-11-5-4-8-20(9-11)15(21)10-23-18(22)17-12(2)16-13(19)6-3-7-14(16)24-17/h3,6-7,11H,4-5,8-10H2,1-2H3/t11-/m1/s1
InChIKeyHDJJKBHYMOUFFA-LLVKDONJSA-N
MW349.43 g/mol
LogP3.76
Rot. Bonds3

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062125) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062125
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC[C@@H](C)C2)sc2cccc(F)c12
InChIInChI=1S/C18H20FNO3S/c1-11-5-4-8-20(9-11)15(21)10-23-18(22)17-12(2)16-13(19)6-3-7-14(16)24-17/h3,6-7,11H,4-5,8-10H2,1-2H3/t11-/m1/s1
InChIKeyHDJJKBHYMOUFFA-LLVKDONJSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062020
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9062022
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945073
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
4-fluoro-3-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55715502
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625563
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062125) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCC[C@@H](C)C2)sc2cccc(F)c12.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is HDJJKBHYMOUFFA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-11-5-4-8-20(9-11)15(21)10-23-18(22)17-12(2)16-13(19)6-3-7-14(16)24-17/h3,6-7,11H,4-5,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).