[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C19H22FNO3S — CID 9062020

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)sc2cccc(F)c12
InChIInChI=1S/C19H22FNO3S/c1-11-7-12(2)9-21(8-11)16(22)10-24-19(23)18-13(3)17-14(20)5-4-6-15(17)25-18/h4-6,11-12H,7-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyWHVNSKIWDMHIOL-VXGBXAGGSA-N
MW363.45 g/mol
LogP4.01
Rot. Bonds3

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062020) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062020
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)sc2cccc(F)c12
InChIInChI=1S/C19H22FNO3S/c1-11-7-12(2)9-21(8-11)16(22)10-24-19(23)18-13(3)17-14(20)5-4-6-15(17)25-18/h4-6,11-12H,7-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyWHVNSKIWDMHIOL-VXGBXAGGSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062125
[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-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23987704
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625402
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785785
[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] 2,6-dimethoxybenzoate
CID 2515943

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062020) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)sc2cccc(F)c12.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WHVNSKIWDMHIOL-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-11-7-12(2)9-21(8-11)16(22)10-24-19(23)18-13(3)17-14(20)5-4-6-15(17)25-18/h4-6,11-12H,7-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).