[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C17H18FNO3S — CID 43029436

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)c2cc3cc(F)ccc3s2)C1
InChIInChI=1S/C17H18FNO3S/c1-11-3-2-6-19(9-11)16(20)10-22-17(21)15-8-12-7-13(18)4-5-14(12)23-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyGYPMGIKUUWMZKY-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.46
Rot. Bonds3

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 43029436) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID43029436
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)c2cc3cc(F)ccc3s2)C1
InChIInChI=1S/C17H18FNO3S/c1-11-3-2-6-19(9-11)16(20)10-22-17(21)15-8-12-7-13(18)4-5-14(12)23-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyGYPMGIKUUWMZKY-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8539315
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062125
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46671951
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309654
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309655
methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 7887288

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 43029436) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is CC1CCCN(C(=O)COC(=O)c2cc3cc(F)ccc3s2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is GYPMGIKUUWMZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-11-3-2-6-19(9-11)16(20)10-22-17(21)15-8-12-7-13(18)4-5-14(12)23-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43029436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).